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

C19H16N4O2 — CID 117076188

IUPAC(3S)-1-oxo-N-[4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-isoquinoline-3-carboxamide
SMILESO=C1N[C@H](C(=O)Nc2ccc(-c3cn[nH]c3)cc2)Cc2ccccc21
InChIInChI=1S/C19H16N4O2/c24-18-16-4-2-1-3-13(16)9-17(23-18)19(25)22-15-7-5-12(6-8-15)14-10-20-21-11-14/h1-8,10-11,17H,9H2,(H,20,21)(H,22,25)(H,23,24)/t17-/m0/s1
InChIKeyYFFBAYWFTIPDPD-KRWDZBQOSA-N
MW332.36 g/mol
LogP2.37
Rot. Bonds3

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

(3S)-1-oxo-N-[4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-isoquinoline-3-carboxamide (PubChem CID 117076188) has the molecular formula C19H16N4O2 and a molecular weight of 332.36 g/mol. Its IUPAC name is (3S)-1-oxo-N-[4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-oxo-N-[4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-isoquinoline-3-carboxamide
PubChem CID117076188
Molecular FormulaC19H16N4O2
Molecular Weight332.36 g/mol
Exact Mass332.13
IUPAC Name(3S)-1-oxo-N-[4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-isoquinoline-3-carboxamide
SMILESO=C1N[C@H](C(=O)Nc2ccc(-c3cn[nH]c3)cc2)Cc2ccccc21
InChIInChI=1S/C19H16N4O2/c24-18-16-4-2-1-3-13(16)9-17(23-18)19(25)22-15-7-5-12(6-8-15)14-10-20-21-11-14/h1-8,10-11,17H,9H2,(H,20,21)(H,22,25)(H,23,24)/t17-/m0/s1
InChIKeyYFFBAYWFTIPDPD-KRWDZBQOSA-N
XLogP2.37
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-oxo-N-[4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-1-oxo-N-[4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-isoquinoline-3-carboxamide (CID 117076188) is (3S)-1-oxo-N-[4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-1-oxo-N-[4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-1-oxo-N-[4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-isoquinoline-3-carboxamide is O=C1N[C@H](C(=O)Nc2ccc(-c3cn[nH]c3)cc2)Cc2ccccc21.
What is the InChIKey of (3S)-1-oxo-N-[4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-isoquinoline-3-carboxamide?
The InChIKey is YFFBAYWFTIPDPD-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H16N4O2/c24-18-16-4-2-1-3-13(16)9-17(23-18)19(25)22-15-7-5-12(6-8-15)14-10-20-21-11-14/h1-8,10-11,17H,9H2,(H,20,21)(H,22,25)(H,23,24)/t17-/m0/s1.
What are the key properties of (3S)-1-oxo-N-[4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-isoquinoline-3-carboxamide?
(3S)-1-oxo-N-[4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-isoquinoline-3-carboxamide has a molecular weight of 332.36 g/mol, XLogP of 2.37, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-oxo-N-[4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 117076188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).