N-[1-[3-[(E)-but-1-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethenyl]-3-chloroaniline

C18H21ClN4 — CID 145116717

IUPACN-[1-[3-[(E)-but-1-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethenyl]-3-chloroaniline
SMILESC=C(Nc1cccc(Cl)c1)N1CCc2[nH]nc(/C=C/CC)c2C1
InChIInChI=1S/C18H21ClN4/c1-3-4-8-17-16-12-23(10-9-18(16)22-21-17)13(2)20-15-7-5-6-14(19)11-15/h4-8,11,20H,2-3,9-10,12H2,1H3,(H,21,22)/b8-4+
InChIKeyQRSZEKSCHFNKKT-XBXARRHUSA-N
MW328.85 g/mol
LogP4.43
Rot. Bonds5

About N-[1-[3-[(E)-but-1-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethenyl]-3-chloroaniline

N-[1-[3-[(E)-but-1-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethenyl]-3-chloroaniline (PubChem CID 145116717) has the molecular formula C18H21ClN4 and a molecular weight of 328.85 g/mol. Its IUPAC name is N-[1-[3-[(E)-but-1-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethenyl]-3-chloroaniline.

Molecular Properties

Compound NameN-[1-[3-[(E)-but-1-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethenyl]-3-chloroaniline
PubChem CID145116717
Molecular FormulaC18H21ClN4
Molecular Weight328.85 g/mol
Exact Mass328.15
IUPAC NameN-[1-[3-[(E)-but-1-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethenyl]-3-chloroaniline
SMILESC=C(Nc1cccc(Cl)c1)N1CCc2[nH]nc(/C=C/CC)c2C1
InChIInChI=1S/C18H21ClN4/c1-3-4-8-17-16-12-23(10-9-18(16)22-21-17)13(2)20-15-7-5-6-14(19)11-15/h4-8,11,20H,2-3,9-10,12H2,1H3,(H,21,22)/b8-4+
InChIKeyQRSZEKSCHFNKKT-XBXARRHUSA-N
XLogP4.43
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.85
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chlorophenyl)-3-propyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 121435525
3-(3-bicyclo[3.1.0]hex-1(5)-enyl)-N-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 121443459
N-(3-chlorophenyl)-3-pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 121442798
N-(3-chlorophenyl)-3-(2-fluoro-3-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 121435101
N-(3-chlorophenyl)-3-(2-methylthiophen-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 121442811
3-(3-chlorophenyl)-N-prop-2-enyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbothioamide
CID 108780228
ethyl 3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 108725868
N-(3-chlorophenyl)-3-pyrazol-1-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;3-pyrazol-1-yl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
CID 158788522
[5-[(3-chlorophenyl)carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl] trifluoromethanesulfonate
CID 121435065
5-(3-chlorobenzoyl)-N-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 91914428
3-N-(azetidin-3-yloxy)-5-N-(3-chlorophenyl)-3-N-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxamide
CID 121437163
N-(3-chlorophenyl)-3-(oxazinane-2-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 166635916

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[(E)-but-1-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethenyl]-3-chloroaniline?
The IUPAC name of N-[1-[3-[(E)-but-1-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethenyl]-3-chloroaniline (CID 145116717) is N-[1-[3-[(E)-but-1-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethenyl]-3-chloroaniline.
What is the SMILES notation for N-[1-[3-[(E)-but-1-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethenyl]-3-chloroaniline?
The canonical SMILES for N-[1-[3-[(E)-but-1-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethenyl]-3-chloroaniline is C=C(Nc1cccc(Cl)c1)N1CCc2[nH]nc(/C=C/CC)c2C1.
What is the InChIKey of N-[1-[3-[(E)-but-1-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethenyl]-3-chloroaniline?
The InChIKey is QRSZEKSCHFNKKT-XBXARRHUSA-N. The full InChI is InChI=1S/C18H21ClN4/c1-3-4-8-17-16-12-23(10-9-18(16)22-21-17)13(2)20-15-7-5-6-14(19)11-15/h4-8,11,20H,2-3,9-10,12H2,1H3,(H,21,22)/b8-4+.
What are the key properties of N-[1-[3-[(E)-but-1-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethenyl]-3-chloroaniline?
N-[1-[3-[(E)-but-1-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethenyl]-3-chloroaniline has a molecular weight of 328.85 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[(E)-but-1-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethenyl]-3-chloroaniline is sourced from PubChem (CID 145116717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).