(3S)-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C19H18N4O — CID 117075909

IUPAC(3S)-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(Nc1ccc(-c2cn[nH]c2)cc1)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C19H18N4O/c24-19(18-9-14-3-1-2-4-15(14)10-20-18)23-17-7-5-13(6-8-17)16-11-21-22-12-16/h1-8,11-12,18,20H,9-10H2,(H,21,22)(H,23,24)/t18-/m0/s1
InChIKeyBQOSVXJURBHKRT-SFHVURJKSA-N
MW318.38 g/mol
LogP2.73
Rot. Bonds3

About (3S)-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3S)-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 117075909) has the molecular formula C19H18N4O and a molecular weight of 318.38 g/mol. Its IUPAC name is (3S)-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID117075909
Molecular FormulaC19H18N4O
Molecular Weight318.38 g/mol
Exact Mass318.15
IUPAC Name(3S)-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(Nc1ccc(-c2cn[nH]c2)cc1)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C19H18N4O/c24-19(18-9-14-3-1-2-4-15(14)10-20-18)23-17-7-5-13(6-8-17)16-11-21-22-12-16/h1-8,11-12,18,20H,9-10H2,(H,21,22)(H,23,24)/t18-/m0/s1
InChIKeyBQOSVXJURBHKRT-SFHVURJKSA-N
XLogP2.73
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 117075909) is (3S)-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is O=C(Nc1ccc(-c2cn[nH]c2)cc1)[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of (3S)-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is BQOSVXJURBHKRT-SFHVURJKSA-N. The full InChI is InChI=1S/C19H18N4O/c24-19(18-9-14-3-1-2-4-15(14)10-20-18)23-17-7-5-13(6-8-17)16-11-21-22-12-16/h1-8,11-12,18,20H,9-10H2,(H,21,22)(H,23,24)/t18-/m0/s1.
What are the key properties of (3S)-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3S)-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 318.38 g/mol, XLogP of 2.73, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 117075909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).