CID 91064123

C6H10BN4O2 — CID 91064123

IUPAC—
SMILESCc1nn(C)cc1C(=O)NN[B]O
InChIInChI=1S/C6H10BN4O2/c1-4-5(3-11(2)9-4)6(12)8-10-7-13/h3,10,13H,1-2H3,(H,8,12)
InChIKeyPPEZZFGGRSCCKD-UHFFFAOYSA-N
MW180.98 g/mol
LogP-1.51
Rot. Bonds3

About CID 91064123

CID 91064123 (PubChem CID 91064123) has the molecular formula C6H10BN4O2 and a molecular weight of 180.98 g/mol.

Molecular Properties

Compound NameCID 91064123
PubChem CID91064123
Molecular FormulaC6H10BN4O2
Molecular Weight180.98 g/mol
Exact Mass181.09
IUPAC Name—
SMILESCc1nn(C)cc1C(=O)NN[B]O
InChIInChI=1S/C6H10BN4O2/c1-4-5(3-11(2)9-4)6(12)8-10-7-13/h3,10,13H,1-2H3,(H,8,12)
InChIKeyPPEZZFGGRSCCKD-UHFFFAOYSA-N
XLogP-1.51
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.98
LogP ≤ 5-1.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-1,3-dimethylpyrazole-4-carboxamide
CID 42352825
N-(2-methoxyethyl)-1,3-dimethylpyrazole-4-carboxamide
CID 19474960
N-(4-hydroxyphenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 45285310
methyl 1,3-dimethylpyrazole-4-carboxylate
CID 12654287
N-(2-methoxyethoxy)-1,3-dimethylpyrazole-4-carboxamide
CID 103728119
(2R)-2-[(1,3-dimethylpyrazole-4-carbonyl)amino]propanoic acid
CID 103791188
1,3-dimethylpyrazole-4-carboxylic acid;ethane
CID 142969611
1-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-phenylthiourea
CID 842923
N-(2-amino-2-oxoethoxy)-1,3-dimethylpyrazole-4-carboxamide
CID 103901265
1,3-dimethyl-N-(1-methylpyrazol-3-yl)pyrazole-4-carboxamide
CID 19474955
N-(3-hydroxy-2,2-dimethylpropyl)-1,3-dimethylpyrazole-4-carboxamide
CID 103820667
1,3-dimethyl-N-(oxetan-3-yl)pyrazole-4-carboxamide
CID 102801920

Frequently Asked Questions

What is the IUPAC name of CID 91064123?
The IUPAC name of CID 91064123 (CID 91064123) is not available.
What is the SMILES notation for CID 91064123?
The canonical SMILES for CID 91064123 is Cc1nn(C)cc1C(=O)NN[B]O.
What is the InChIKey of CID 91064123?
The InChIKey is PPEZZFGGRSCCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BN4O2/c1-4-5(3-11(2)9-4)6(12)8-10-7-13/h3,10,13H,1-2H3,(H,8,12).
What are the key properties of CID 91064123?
CID 91064123 has a molecular weight of 180.98 g/mol, XLogP of -1.51, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91064123 is sourced from PubChem (CID 91064123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).