4-carbamimidoyl-N-[(2S)-1-oxo-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propan-2-yl]benzamide

C17H20N6O2 — CID 141006224

IUPAC4-carbamimidoyl-N-[(2S)-1-oxo-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propan-2-yl]benzamide
SMILES[H]/N=C(\N)c1ccc(C(=O)N[C@@H](C)C(=O)N2CCc3[nH]ncc3C2)cc1
InChIInChI=1S/C17H20N6O2/c1-10(17(25)23-7-6-14-13(9-23)8-20-22-14)21-16(24)12-4-2-11(3-5-12)15(18)19/h2-5,8,10H,6-7,9H2,1H3,(H3,18,19)(H,20,22)(H,21,24)/t10-/m0/s1
InChIKeyZDFQNRQVXUWVMH-JTQLQIEISA-N
MW340.39 g/mol
LogP0.40
Rot. Bonds4

About 4-carbamimidoyl-N-[(2S)-1-oxo-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propan-2-yl]benzamide

4-carbamimidoyl-N-[(2S)-1-oxo-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propan-2-yl]benzamide (PubChem CID 141006224) has the molecular formula C17H20N6O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is 4-carbamimidoyl-N-[(2S)-1-oxo-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propan-2-yl]benzamide.

Molecular Properties

Compound Name4-carbamimidoyl-N-[(2S)-1-oxo-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propan-2-yl]benzamide
PubChem CID141006224
Molecular FormulaC17H20N6O2
Molecular Weight340.39 g/mol
Exact Mass340.16
IUPAC Name4-carbamimidoyl-N-[(2S)-1-oxo-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propan-2-yl]benzamide
SMILES[H]/N=C(\N)c1ccc(C(=O)N[C@@H](C)C(=O)N2CCc3[nH]ncc3C2)cc1
InChIInChI=1S/C17H20N6O2/c1-10(17(25)23-7-6-14-13(9-23)8-20-22-14)21-16(24)12-4-2-11(3-5-12)15(18)19/h2-5,8,10H,6-7,9H2,1H3,(H3,18,19)(H,20,22)(H,21,24)/t10-/m0/s1
InChIKeyZDFQNRQVXUWVMH-JTQLQIEISA-N
XLogP0.40
TPSA127.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-anilino-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one
CID 28871514
ethyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-4-yl]oxyacetate
CID 10811208
(2S)-2-(3,4-dimethoxyphenyl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propan-1-one
CID 96528819
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide
CID 110347682
formic acid;N-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxamide
CID 175926714
4-chloro-N-[(2R)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl]benzamide
CID 42470212
2-amino-2-(4-phenylphenyl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethanone
CID 167814571
(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]butanoylamino]-4-oxo-4-pyrrolidin-1-ylbutanoic acid
CID 70058727
(2S)-2-methyl-4-phenoxy-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one
CID 95904770
tert-butyl 2-[[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-3-yl]methoxy]acetate
CID 142640250
ethyl 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]acetate
CID 20671991
2-[1-[2-[(4-carbamimidoylbenzoyl)amino]propanoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidin-3-yl]oxyacetic acid
CID 22923724

Frequently Asked Questions

What is the IUPAC name of 4-carbamimidoyl-N-[(2S)-1-oxo-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propan-2-yl]benzamide?
The IUPAC name of 4-carbamimidoyl-N-[(2S)-1-oxo-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propan-2-yl]benzamide (CID 141006224) is 4-carbamimidoyl-N-[(2S)-1-oxo-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propan-2-yl]benzamide.
What is the SMILES notation for 4-carbamimidoyl-N-[(2S)-1-oxo-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propan-2-yl]benzamide?
The canonical SMILES for 4-carbamimidoyl-N-[(2S)-1-oxo-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propan-2-yl]benzamide is [H]/N=C(\N)c1ccc(C(=O)N[C@@H](C)C(=O)N2CCc3[nH]ncc3C2)cc1.
What is the InChIKey of 4-carbamimidoyl-N-[(2S)-1-oxo-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propan-2-yl]benzamide?
The InChIKey is ZDFQNRQVXUWVMH-JTQLQIEISA-N. The full InChI is InChI=1S/C17H20N6O2/c1-10(17(25)23-7-6-14-13(9-23)8-20-22-14)21-16(24)12-4-2-11(3-5-12)15(18)19/h2-5,8,10H,6-7,9H2,1H3,(H3,18,19)(H,20,22)(H,21,24)/t10-/m0/s1.
What are the key properties of 4-carbamimidoyl-N-[(2S)-1-oxo-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propan-2-yl]benzamide?
4-carbamimidoyl-N-[(2S)-1-oxo-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propan-2-yl]benzamide has a molecular weight of 340.39 g/mol, XLogP of 0.40, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamimidoyl-N-[(2S)-1-oxo-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propan-2-yl]benzamide is sourced from PubChem (CID 141006224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).