formic acid;N-[(4S)-4-(4-methylphenyl)-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-1H-pyrazole-5-carboxamide

C20H20N4O4 — CID 158454277

IUPACformic acid;N-[(4S)-4-(4-methylphenyl)-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-1H-pyrazole-5-carboxamide
SMILESCc1ccc([C@@]2(NC(=O)c3ccn[nH]3)CCOc3cccnc32)cc1.O=CO
InChIInChI=1S/C19H18N4O2.CH2O2/c1-13-4-6-14(7-5-13)19(22-18(24)15-8-11-21-23-15)9-12-25-16-3-2-10-20-17(16)19;2-1-3/h2-8,10-11H,9,12H2,1H3,(H,21,23)(H,22,24);1H,(H,2,3)/t19-;/m0./s1
InChIKeyHEJLWYJZXMVXIC-FYZYNONXSA-N
MW380.40 g/mol
LogP2.27
Rot. Bonds3

About formic acid;N-[(4S)-4-(4-methylphenyl)-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-1H-pyrazole-5-carboxamide

formic acid;N-[(4S)-4-(4-methylphenyl)-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-1H-pyrazole-5-carboxamide (PubChem CID 158454277) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is formic acid;N-[(4S)-4-(4-methylphenyl)-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Nameformic acid;N-[(4S)-4-(4-methylphenyl)-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-1H-pyrazole-5-carboxamide
PubChem CID158454277
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Nameformic acid;N-[(4S)-4-(4-methylphenyl)-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-1H-pyrazole-5-carboxamide
SMILESCc1ccc([C@@]2(NC(=O)c3ccn[nH]3)CCOc3cccnc32)cc1.O=CO
InChIInChI=1S/C19H18N4O2.CH2O2/c1-13-4-6-14(7-5-13)19(22-18(24)15-8-11-21-23-15)9-12-25-16-3-2-10-20-17(16)19;2-1-3/h2-8,10-11H,9,12H2,1H3,(H,21,23)(H,22,24);1H,(H,2,3)/t19-;/m0./s1
InChIKeyHEJLWYJZXMVXIC-FYZYNONXSA-N
XLogP2.27
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formic acid;N-[(4S)-4-(4-methylphenyl)-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-1H-pyrazole-5-carboxamide?
The IUPAC name of formic acid;N-[(4S)-4-(4-methylphenyl)-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-1H-pyrazole-5-carboxamide (CID 158454277) is formic acid;N-[(4S)-4-(4-methylphenyl)-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for formic acid;N-[(4S)-4-(4-methylphenyl)-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for formic acid;N-[(4S)-4-(4-methylphenyl)-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-1H-pyrazole-5-carboxamide is Cc1ccc([C@@]2(NC(=O)c3ccn[nH]3)CCOc3cccnc32)cc1.O=CO.
What is the InChIKey of formic acid;N-[(4S)-4-(4-methylphenyl)-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-1H-pyrazole-5-carboxamide?
The InChIKey is HEJLWYJZXMVXIC-FYZYNONXSA-N. The full InChI is InChI=1S/C19H18N4O2.CH2O2/c1-13-4-6-14(7-5-13)19(22-18(24)15-8-11-21-23-15)9-12-25-16-3-2-10-20-17(16)19;2-1-3/h2-8,10-11H,9,12H2,1H3,(H,21,23)(H,22,24);1H,(H,2,3)/t19-;/m0./s1.
What are the key properties of formic acid;N-[(4S)-4-(4-methylphenyl)-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-1H-pyrazole-5-carboxamide?
formic acid;N-[(4S)-4-(4-methylphenyl)-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 380.40 g/mol, XLogP of 2.27, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;N-[(4S)-4-(4-methylphenyl)-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 158454277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).