7-carbamimidoyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide

C17H15N7O3 — CID 143680102

IUPAC7-carbamimidoyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILES[H]/N=C(\N)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2ccnn12
InChIInChI=1S/C17H15N7O3/c18-16(19)12-6-11(22-14-3-4-21-24(12)14)17(26)20-7-9-1-2-13-10(5-9)23-15(25)8-27-13/h1-6H,7-8H2,(H3,18,19)(H,20,26)(H,23,25)
InChIKeyXNRDBMDZPSNGAY-UHFFFAOYSA-N
MW365.35 g/mol
LogP0.27
Rot. Bonds4

About 7-carbamimidoyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide

7-carbamimidoyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 143680102) has the molecular formula C17H15N7O3 and a molecular weight of 365.35 g/mol. Its IUPAC name is 7-carbamimidoyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name7-carbamimidoyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
PubChem CID143680102
Molecular FormulaC17H15N7O3
Molecular Weight365.35 g/mol
Exact Mass365.12
IUPAC Name7-carbamimidoyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILES[H]/N=C(\N)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2ccnn12
InChIInChI=1S/C17H15N7O3/c18-16(19)12-6-11(22-14-3-4-21-24(12)14)17(26)20-7-9-1-2-13-10(5-9)23-15(25)8-27-13/h1-6H,7-8H2,(H3,18,19)(H,20,26)(H,23,25)
InChIKeyXNRDBMDZPSNGAY-UHFFFAOYSA-N
XLogP0.27
TPSA147.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 50.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

7-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 24872582
7-N-[(1R)-2-amino-1-(4-methylphenyl)-2-oxoethyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 70947523
7-N-[(3-acetyl-4-fluorophenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59462813
5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-(piperidin-4-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 70309805
7-N-[(4-fluorocuban-1-yl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 143587613
7-N-[(1S)-1-(4-methylphenyl)ethyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59461132
1,4-dimethyl-4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 70321755
4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a][1,3,5]triazine-2-carboxylic acid
CID 91490046
2-methanimidoyl-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 143345136
N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(triazolo[4,5-b]pyridin-3-yloxy)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 25057416
3-carbamoyl-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 91177965
7-formyl-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 143588392

Frequently Asked Questions

What is the IUPAC name of 7-carbamimidoyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?
The IUPAC name of 7-carbamimidoyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide (CID 143680102) is 7-carbamimidoyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide.
What is the SMILES notation for 7-carbamimidoyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?
The canonical SMILES for 7-carbamimidoyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide is [H]/N=C(\N)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2ccnn12.
What is the InChIKey of 7-carbamimidoyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?
The InChIKey is XNRDBMDZPSNGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N7O3/c18-16(19)12-6-11(22-14-3-4-21-24(12)14)17(26)20-7-9-1-2-13-10(5-9)23-15(25)8-27-13/h1-6H,7-8H2,(H3,18,19)(H,20,26)(H,23,25).
What are the key properties of 7-carbamimidoyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?
7-carbamimidoyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 365.35 g/mol, XLogP of 0.27, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-carbamimidoyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 143680102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).