[4-[[5-(phenylcarbamoyl)-1H-pyrazol-4-yl]amino]pyrimidin-5-yl]boronic acid

C14H13BN6O3 — CID 164926330

IUPAC[4-[[5-(phenylcarbamoyl)-1H-pyrazol-4-yl]amino]pyrimidin-5-yl]boronic acid
SMILESO=C(Nc1ccccc1)c1[nH]ncc1Nc1ncncc1B(O)O
InChIInChI=1S/C14H13BN6O3/c22-14(19-9-4-2-1-3-5-9)12-11(7-18-21-12)20-13-10(15(23)24)6-16-8-17-13/h1-8,23-24H,(H,18,21)(H,19,22)(H,16,17,20)
InChIKeyMFGJHFWELYTDJC-UHFFFAOYSA-N
MW324.11 g/mol
LogP-0.12
Rot. Bonds5

About [4-[[5-(phenylcarbamoyl)-1H-pyrazol-4-yl]amino]pyrimidin-5-yl]boronic acid

[4-[[5-(phenylcarbamoyl)-1H-pyrazol-4-yl]amino]pyrimidin-5-yl]boronic acid (PubChem CID 164926330) has the molecular formula C14H13BN6O3 and a molecular weight of 324.11 g/mol. Its IUPAC name is [4-[[5-(phenylcarbamoyl)-1H-pyrazol-4-yl]amino]pyrimidin-5-yl]boronic acid.

Molecular Properties

Compound Name[4-[[5-(phenylcarbamoyl)-1H-pyrazol-4-yl]amino]pyrimidin-5-yl]boronic acid
PubChem CID164926330
Molecular FormulaC14H13BN6O3
Molecular Weight324.11 g/mol
Exact Mass324.11
IUPAC Name[4-[[5-(phenylcarbamoyl)-1H-pyrazol-4-yl]amino]pyrimidin-5-yl]boronic acid
SMILESO=C(Nc1ccccc1)c1[nH]ncc1Nc1ncncc1B(O)O
InChIInChI=1S/C14H13BN6O3/c22-14(19-9-4-2-1-3-5-9)12-11(7-18-21-12)20-13-10(15(23)24)6-16-8-17-13/h1-8,23-24H,(H,18,21)(H,19,22)(H,16,17,20)
InChIKeyMFGJHFWELYTDJC-UHFFFAOYSA-N
XLogP-0.12
TPSA136.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.11
LogP ≤ 5-0.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-phenyl-4-(propan-2-ylsulfonylamino)-1H-pyrazole-5-carboxamide
CID 69379442
N-(4-fluorophenyl)-4-(methanesulfonamido)-1H-pyrazole-5-carboxamide
CID 59733321
N-[5-[(4-fluorophenyl)carbamoyl]-1H-pyrazol-4-yl]pyridine-2-carboxamide
CID 59733537
4-(furo[3,2-c]pyridin-4-ylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrazole-5-carboxamide
CID 118570936
4-bromo-N-(4-phenylphenyl)-1H-pyrazole-5-carboxamide
CID 19511285
2-(2-methylanilino)-N-phenylpyridine-3-carboxamide
CID 23632378
4-[[2-(benzenesulfonyl)acetyl]amino]-1H-pyrazole-5-carboxylic acid
CID 67540971
4-(2-fluoroanilino)pyrimidine-5-carboxylic acid
CID 28906049
N-[5-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]-1H-pyrazol-4-yl]pyridine-3-carboxamide
CID 154654515
4-amino-N-(3-methylsulfanylphenyl)-1H-pyrazole-5-carboxamide
CID 63105759
4-(2,6-dichloroanilino)-N-methyl-1H-pyrazole-5-carboxamide
CID 166167706
4-amino-N-(4-methylsulfanylphenyl)-1H-pyrazole-5-carboxamide
CID 63106114

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(phenylcarbamoyl)-1H-pyrazol-4-yl]amino]pyrimidin-5-yl]boronic acid?
The IUPAC name of [4-[[5-(phenylcarbamoyl)-1H-pyrazol-4-yl]amino]pyrimidin-5-yl]boronic acid (CID 164926330) is [4-[[5-(phenylcarbamoyl)-1H-pyrazol-4-yl]amino]pyrimidin-5-yl]boronic acid.
What is the SMILES notation for [4-[[5-(phenylcarbamoyl)-1H-pyrazol-4-yl]amino]pyrimidin-5-yl]boronic acid?
The canonical SMILES for [4-[[5-(phenylcarbamoyl)-1H-pyrazol-4-yl]amino]pyrimidin-5-yl]boronic acid is O=C(Nc1ccccc1)c1[nH]ncc1Nc1ncncc1B(O)O.
What is the InChIKey of [4-[[5-(phenylcarbamoyl)-1H-pyrazol-4-yl]amino]pyrimidin-5-yl]boronic acid?
The InChIKey is MFGJHFWELYTDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BN6O3/c22-14(19-9-4-2-1-3-5-9)12-11(7-18-21-12)20-13-10(15(23)24)6-16-8-17-13/h1-8,23-24H,(H,18,21)(H,19,22)(H,16,17,20).
What are the key properties of [4-[[5-(phenylcarbamoyl)-1H-pyrazol-4-yl]amino]pyrimidin-5-yl]boronic acid?
[4-[[5-(phenylcarbamoyl)-1H-pyrazol-4-yl]amino]pyrimidin-5-yl]boronic acid has a molecular weight of 324.11 g/mol, XLogP of -0.12, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(phenylcarbamoyl)-1H-pyrazol-4-yl]amino]pyrimidin-5-yl]boronic acid is sourced from PubChem (CID 164926330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).