4-methoxy-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine

C19H16F3N5O — CID 155151640

IUPAC4-methoxy-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine
SMILESCOc1cc2nc(-c3cn[nH]c3C(F)(F)F)c3c(c2c2cn[nH]c12)CCCC3
InChIInChI=1S/C19H16F3N5O/c1-28-14-6-13-15(11-7-23-26-17(11)14)9-4-2-3-5-10(9)16(25-13)12-8-24-27-18(12)19(20,21)22/h6-8H,2-5H2,1H3,(H,23,26)(H,24,27)
InChIKeyWPCKNYGGEFDBMS-UHFFFAOYSA-N
MW387.37 g/mol
LogP4.41
Rot. Bonds2

About 4-methoxy-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine

4-methoxy-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine (PubChem CID 155151640) has the molecular formula C19H16F3N5O and a molecular weight of 387.37 g/mol. Its IUPAC name is 4-methoxy-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine.

Molecular Properties

Compound Name4-methoxy-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine
PubChem CID155151640
Molecular FormulaC19H16F3N5O
Molecular Weight387.37 g/mol
Exact Mass387.13
IUPAC Name4-methoxy-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine
SMILESCOc1cc2nc(-c3cn[nH]c3C(F)(F)F)c3c(c2c2cn[nH]c12)CCCC3
InChIInChI=1S/C19H16F3N5O/c1-28-14-6-13-15(11-7-23-26-17(11)14)9-4-2-3-5-10(9)16(25-13)12-8-24-27-18(12)19(20,21)22/h6-8H,2-5H2,1H3,(H,23,26)(H,24,27)
InChIKeyWPCKNYGGEFDBMS-UHFFFAOYSA-N
XLogP4.41
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine?
The IUPAC name of 4-methoxy-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine (CID 155151640) is 4-methoxy-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine.
What is the SMILES notation for 4-methoxy-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine?
The canonical SMILES for 4-methoxy-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine is COc1cc2nc(-c3cn[nH]c3C(F)(F)F)c3c(c2c2cn[nH]c12)CCCC3.
What is the InChIKey of 4-methoxy-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine?
The InChIKey is WPCKNYGGEFDBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O/c1-28-14-6-13-15(11-7-23-26-17(11)14)9-4-2-3-5-10(9)16(25-13)12-8-24-27-18(12)19(20,21)22/h6-8H,2-5H2,1H3,(H,23,26)(H,24,27).
What are the key properties of 4-methoxy-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine?
4-methoxy-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine has a molecular weight of 387.37 g/mol, XLogP of 4.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine is sourced from PubChem (CID 155151640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).