(3S)-1-oxo-N-(2-pyrazol-1-yl-3-pyridinyl)-3,4-dihydroisochromene-3-carboxamide

C18H14N4O3 — CID 39167010

IUPAC(3S)-1-oxo-N-(2-pyrazol-1-yl-3-pyridinyl)-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1O[C@H](C(=O)Nc2cccnc2-n2cccn2)Cc2ccccc21
InChIInChI=1S/C18H14N4O3/c23-17(15-11-12-5-1-2-6-13(12)18(24)25-15)21-14-7-3-8-19-16(14)22-10-4-9-20-22/h1-10,15H,11H2,(H,21,23)/t15-/m0/s1
InChIKeyGPVZAVAQQXYFSA-HNNXBMFYSA-N
MW334.34 g/mol
LogP1.99
Rot. Bonds3

About (3S)-1-oxo-N-(2-pyrazol-1-yl-3-pyridinyl)-3,4-dihydroisochromene-3-carboxamide

(3S)-1-oxo-N-(2-pyrazol-1-yl-3-pyridinyl)-3,4-dihydroisochromene-3-carboxamide (PubChem CID 39167010) has the molecular formula C18H14N4O3 and a molecular weight of 334.34 g/mol. Its IUPAC name is (3S)-1-oxo-N-(2-pyrazol-1-yl-3-pyridinyl)-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-oxo-N-(2-pyrazol-1-yl-3-pyridinyl)-3,4-dihydroisochromene-3-carboxamide
PubChem CID39167010
Molecular FormulaC18H14N4O3
Molecular Weight334.34 g/mol
Exact Mass334.11
IUPAC Name(3S)-1-oxo-N-(2-pyrazol-1-yl-3-pyridinyl)-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1O[C@H](C(=O)Nc2cccnc2-n2cccn2)Cc2ccccc21
InChIInChI=1S/C18H14N4O3/c23-17(15-11-12-5-1-2-6-13(12)18(24)25-15)21-14-7-3-8-19-16(14)22-10-4-9-20-22/h1-10,15H,11H2,(H,21,23)/t15-/m0/s1
InChIKeyGPVZAVAQQXYFSA-HNNXBMFYSA-N
XLogP1.99
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-1-oxo-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-3,4-dihydroisochromene-3-carboxamide
CID 31926300
(3S)-1-oxo-N-(2-thiomorpholin-4-yl-3-pyridinyl)-3,4-dihydroisochromene-3-carboxamide
CID 94413793
N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 51098013
(3S)-1-oxo-N-(3-phenyl-2-pyridinyl)-3,4-dihydroisochromene-3-carboxamide
CID 99819496
2-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoic acid
CID 2146567
N-(2-fluorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4901890
(3R)-1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide
CID 2146542
(3S)-1-oxo-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3,4-dihydroisochromene-3-carboxamide
CID 30765877
(3R)-1-oxo-N-(2-piperidin-1-ylphenyl)-3,4-dihydroisochromene-3-carboxamide
CID 25409056
1-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide
CID 5111630
(3S)-N-(2-methoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 753364
N-(2-tert-butylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 43024444

Frequently Asked Questions

What is the IUPAC name of (3S)-1-oxo-N-(2-pyrazol-1-yl-3-pyridinyl)-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of (3S)-1-oxo-N-(2-pyrazol-1-yl-3-pyridinyl)-3,4-dihydroisochromene-3-carboxamide (CID 39167010) is (3S)-1-oxo-N-(2-pyrazol-1-yl-3-pyridinyl)-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for (3S)-1-oxo-N-(2-pyrazol-1-yl-3-pyridinyl)-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for (3S)-1-oxo-N-(2-pyrazol-1-yl-3-pyridinyl)-3,4-dihydroisochromene-3-carboxamide is O=C1O[C@H](C(=O)Nc2cccnc2-n2cccn2)Cc2ccccc21.
What is the InChIKey of (3S)-1-oxo-N-(2-pyrazol-1-yl-3-pyridinyl)-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is GPVZAVAQQXYFSA-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H14N4O3/c23-17(15-11-12-5-1-2-6-13(12)18(24)25-15)21-14-7-3-8-19-16(14)22-10-4-9-20-22/h1-10,15H,11H2,(H,21,23)/t15-/m0/s1.
What are the key properties of (3S)-1-oxo-N-(2-pyrazol-1-yl-3-pyridinyl)-3,4-dihydroisochromene-3-carboxamide?
(3S)-1-oxo-N-(2-pyrazol-1-yl-3-pyridinyl)-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 334.34 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-oxo-N-(2-pyrazol-1-yl-3-pyridinyl)-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 39167010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).