[4-[[5-(4-bromophenyl)-1H-pyrazol-3-yl]amino]-3-methylphenyl]carbamic acid

C17H15BrN4O2 — CID 139391671

IUPAC[4-[[5-(4-bromophenyl)-1H-pyrazol-3-yl]amino]-3-methylphenyl]carbamic acid
SMILESCc1cc(NC(=O)O)ccc1Nc1cc(-c2ccc(Br)cc2)[nH]n1
InChIInChI=1S/C17H15BrN4O2/c1-10-8-13(19-17(23)24)6-7-14(10)20-16-9-15(21-22-16)11-2-4-12(18)5-3-11/h2-9,19H,1H3,(H,23,24)(H2,20,21,22)
InChIKeyWQNKRQICLSQVSD-UHFFFAOYSA-N
MW387.24 g/mol
LogP4.98
Rot. Bonds4

About [4-[[5-(4-bromophenyl)-1H-pyrazol-3-yl]amino]-3-methylphenyl]carbamic acid

[4-[[5-(4-bromophenyl)-1H-pyrazol-3-yl]amino]-3-methylphenyl]carbamic acid (PubChem CID 139391671) has the molecular formula C17H15BrN4O2 and a molecular weight of 387.24 g/mol. Its IUPAC name is [4-[[5-(4-bromophenyl)-1H-pyrazol-3-yl]amino]-3-methylphenyl]carbamic acid.

Molecular Properties

Compound Name[4-[[5-(4-bromophenyl)-1H-pyrazol-3-yl]amino]-3-methylphenyl]carbamic acid
PubChem CID139391671
Molecular FormulaC17H15BrN4O2
Molecular Weight387.24 g/mol
Exact Mass386.04
IUPAC Name[4-[[5-(4-bromophenyl)-1H-pyrazol-3-yl]amino]-3-methylphenyl]carbamic acid
SMILESCc1cc(NC(=O)O)ccc1Nc1cc(-c2ccc(Br)cc2)[nH]n1
InChIInChI=1S/C17H15BrN4O2/c1-10-8-13(19-17(23)24)6-7-14(10)20-16-9-15(21-22-16)11-2-4-12(18)5-3-11/h2-9,19H,1H3,(H,23,24)(H2,20,21,22)
InChIKeyWQNKRQICLSQVSD-UHFFFAOYSA-N
XLogP4.98
TPSA90.04 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.24
LogP ≤ 54.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-(4-bromophenyl)-1H-pyrazol-3-yl]amino]-3-methylphenyl]carbamic acid?
The IUPAC name of [4-[[5-(4-bromophenyl)-1H-pyrazol-3-yl]amino]-3-methylphenyl]carbamic acid (CID 139391671) is [4-[[5-(4-bromophenyl)-1H-pyrazol-3-yl]amino]-3-methylphenyl]carbamic acid.
What is the SMILES notation for [4-[[5-(4-bromophenyl)-1H-pyrazol-3-yl]amino]-3-methylphenyl]carbamic acid?
The canonical SMILES for [4-[[5-(4-bromophenyl)-1H-pyrazol-3-yl]amino]-3-methylphenyl]carbamic acid is Cc1cc(NC(=O)O)ccc1Nc1cc(-c2ccc(Br)cc2)[nH]n1.
What is the InChIKey of [4-[[5-(4-bromophenyl)-1H-pyrazol-3-yl]amino]-3-methylphenyl]carbamic acid?
The InChIKey is WQNKRQICLSQVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4O2/c1-10-8-13(19-17(23)24)6-7-14(10)20-16-9-15(21-22-16)11-2-4-12(18)5-3-11/h2-9,19H,1H3,(H,23,24)(H2,20,21,22).
What are the key properties of [4-[[5-(4-bromophenyl)-1H-pyrazol-3-yl]amino]-3-methylphenyl]carbamic acid?
[4-[[5-(4-bromophenyl)-1H-pyrazol-3-yl]amino]-3-methylphenyl]carbamic acid has a molecular weight of 387.24 g/mol, XLogP of 4.98, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(4-bromophenyl)-1H-pyrazol-3-yl]amino]-3-methylphenyl]carbamic acid is sourced from PubChem (CID 139391671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).