5-chloro-7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine;molecular hydrogen;sulfane

C18H176ClN5S — CID 163936078

IUPAC5-chloro-7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine;molecular hydrogen;sulfane
SMILESCc1[nH]ncc1-c1nc2c(Cl)cc3[nH]ncc3c2c2c1CCCC2.S.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C18H16ClN5.H2S.79H2/c1-9-12(7-20-23-9)17-11-5-3-2-4-10(11)16-13-8-21-24-15(13)6-14(19)18(16)22-17;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h6-8H,2-5H2,1H3,(H,20,23)(H,21,24);1H2;79*1H
InChIKeyRMXNXCGOMHFBSP-UHFFFAOYSA-N
MW531.16 g/mol
LogP23.89
Rot. Bonds1

About 5-chloro-7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine;molecular hydrogen;sulfane

5-chloro-7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine;molecular hydrogen;sulfane (PubChem CID 163936078) has the molecular formula C18H176ClN5S and a molecular weight of 531.16 g/mol. Its IUPAC name is 5-chloro-7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine;molecular hydrogen;sulfane.

Molecular Properties

Compound Name5-chloro-7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine;molecular hydrogen;sulfane
PubChem CID163936078
Molecular FormulaC18H176ClN5S
Molecular Weight531.16 g/mol
Exact Mass530.33
IUPAC Name5-chloro-7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine;molecular hydrogen;sulfane
SMILESCc1[nH]ncc1-c1nc2c(Cl)cc3[nH]ncc3c2c2c1CCCC2.S.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C18H16ClN5.H2S.79H2/c1-9-12(7-20-23-9)17-11-5-3-2-4-10(11)16-13-8-21-24-15(13)6-14(19)18(16)22-17;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h6-8H,2-5H2,1H3,(H,20,23)(H,21,24);1H2;79*1H
InChIKeyRMXNXCGOMHFBSP-UHFFFAOYSA-N
XLogP23.89
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.16
LogP ≤ 523.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-5-ol;molecular hydrogen;sulfane
CID 163452708
N,N,N'-trimethyl-N'-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-5-yl]ethane-1,2-diamine
CID 155151683
9-methyl-7-(5-methyl-1H-pyrazol-4-yl)-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridine
CID 155619047
7-(5-methyl-1H-pyrazol-4-yl)-9-propan-2-yl-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridine
CID 161468389
7-(5-methyl-1H-pyrazol-4-yl)-1-pyridin-4-yl-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine
CID 158744167
4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1H-pyrazole-5-carboxamide
CID 155151663
azetidin-1-yl-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]methanone
CID 158905146
5-fluoro-9-methylsulfonyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridine
CID 155151948
N-[2-(dimethylamino)ethyl]-5-(5-fluoro-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)pyridine-2-carboxamide
CID 177299839
9-cyclobutyl-7-(5-methyl-1H-pyrazol-4-yl)-3H-pyrazolo[4,5-f]quinoline
CID 159584780
5-fluoro-9-methylsulfanyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridine
CID 162609538
6-methyl-1H-pyrazolo[4,5-c]pyridin-4-amine
CID 69175478

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine;molecular hydrogen;sulfane?
The IUPAC name of 5-chloro-7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine;molecular hydrogen;sulfane (CID 163936078) is 5-chloro-7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine;molecular hydrogen;sulfane.
What is the SMILES notation for 5-chloro-7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine;molecular hydrogen;sulfane?
The canonical SMILES for 5-chloro-7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine;molecular hydrogen;sulfane is Cc1[nH]ncc1-c1nc2c(Cl)cc3[nH]ncc3c2c2c1CCCC2.S.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 5-chloro-7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine;molecular hydrogen;sulfane?
The InChIKey is RMXNXCGOMHFBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5.H2S.79H2/c1-9-12(7-20-23-9)17-11-5-3-2-4-10(11)16-13-8-21-24-15(13)6-14(19)18(16)22-17;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h6-8H,2-5H2,1H3,(H,20,23)(H,21,24);1H2;79*1H.
What are the key properties of 5-chloro-7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine;molecular hydrogen;sulfane?
5-chloro-7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine;molecular hydrogen;sulfane has a molecular weight of 531.16 g/mol, XLogP of 23.89, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine;molecular hydrogen;sulfane is sourced from PubChem (CID 163936078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).