CID 164542967

C16H20BN4O3 — CID 164542967

IUPAC—
SMILESNC(=O)c1cn(C2CCCC2)nc1Nc1ccc([B]O)c(CO)c1
InChIInChI=1S/C16H20BN4O3/c18-15(23)13-8-21(12-3-1-2-4-12)20-16(13)19-11-5-6-14(17-24)10(7-11)9-22/h5-8,12,22,24H,1-4,9H2,(H2,18,23)(H,19,20)
InChIKeyIESCCXTYANQCSW-UHFFFAOYSA-N
MW327.17 g/mol
LogP0.57
Rot. Bonds6

About CID 164542967

CID 164542967 (PubChem CID 164542967) has the molecular formula C16H20BN4O3 and a molecular weight of 327.17 g/mol.

Molecular Properties

Compound NameCID 164542967
PubChem CID164542967
Molecular FormulaC16H20BN4O3
Molecular Weight327.17 g/mol
Exact Mass327.16
IUPAC Name—
SMILESNC(=O)c1cn(C2CCCC2)nc1Nc1ccc([B]O)c(CO)c1
InChIInChI=1S/C16H20BN4O3/c18-15(23)13-8-21(12-3-1-2-4-12)20-16(13)19-11-5-6-14(17-24)10(7-11)9-22/h5-8,12,22,24H,1-4,9H2,(H2,18,23)(H,19,20)
InChIKeyIESCCXTYANQCSW-UHFFFAOYSA-N
XLogP0.57
TPSA113.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 164542967 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[4-[(4-carbamoyl-1-cyclohexylpyrazol-3-yl)amino]phenyl]acetate
CID 144556423
1-cyclohexyl-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrazole-4-carboxamide
CID 130284308
1-cyclohexyl-3-[4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)anilino]pyrazole-4-carboxamide
CID 130284606
ethane;formonitrile;methyl 2-bromo-4-[(4-carbamoyl-1-cyclohexylpyrazol-3-yl)amino]benzoate
CID 164542878
3-[(7-chloroquinolin-3-yl)amino]-1-cyclohexylpyrazole-4-carboxamide
CID 130284430
2-[4-[[4-carbamoyl-1-[(1S,2S)-2-isocyanocyclohexyl]pyrazol-3-yl]amino]phenyl]acetic acid
CID 91819703
3-[(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide
CID 164542697
3-(4-chloro-3-fluoroanilino)-1-[(1S,2S)-2-methylcyclohexyl]pyrazole-4-carboxamide
CID 130284773
2-[4-[[1-[4-(azetidin-1-yl)cyclohexyl]-4-carbamoylpyrazol-3-yl]amino]phenyl]-2-methylpropanoic acid
CID 130285942
3-[(4-chlorobenzoyl)amino]-1-cyclopentylpyrazole-4-carboxamide
CID 166434479
3-(4-chloroanilino)-1-[4-(methanesulfinamido)cyclohexyl]pyrazole-4-carboxamide
CID 130284890
3-[(2-hydroxy-3-methyl-3,4-dihydro-1,2-benzoxaborinin-6-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide
CID 164542780

Frequently Asked Questions

What is the IUPAC name of CID 164542967?
The IUPAC name of CID 164542967 (CID 164542967) is not available.
What is the SMILES notation for CID 164542967?
The canonical SMILES for CID 164542967 is NC(=O)c1cn(C2CCCC2)nc1Nc1ccc([B]O)c(CO)c1.
What is the InChIKey of CID 164542967?
The InChIKey is IESCCXTYANQCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BN4O3/c18-15(23)13-8-21(12-3-1-2-4-12)20-16(13)19-11-5-6-14(17-24)10(7-11)9-22/h5-8,12,22,24H,1-4,9H2,(H2,18,23)(H,19,20).
What are the key properties of CID 164542967?
CID 164542967 has a molecular weight of 327.17 g/mol, XLogP of 0.57, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164542967 is sourced from PubChem (CID 164542967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).