3-[2-[[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]carbamoyl]phenyl]prop-2-ynyl-tert-butylcarbamic acid

C32H31N5O4 — CID 170346165

IUPAC3-[2-[[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]carbamoyl]phenyl]prop-2-ynyl-tert-butylcarbamic acid
SMILESCn1nc(-c2ccc(NC(=O)c3ccccc3C#CCN(C(=O)O)C(C)(C)C)cc2)cc1NC(=O)c1ccccc1
InChIInChI=1S/C32H31N5O4/c1-32(2,3)37(31(40)41)20-10-14-22-11-8-9-15-26(22)30(39)33-25-18-16-23(17-19-25)27-21-28(36(4)35-27)34-29(38)24-12-6-5-7-13-24/h5-9,11-13,15-19,21H,20H2,1-4H3,(H,33,39)(H,34,38)(H,40,41)
InChIKeyJRFPXQNTQTUFAH-UHFFFAOYSA-N
MW549.63 g/mol
LogP5.72
Rot. Bonds6

About 3-[2-[[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]carbamoyl]phenyl]prop-2-ynyl-tert-butylcarbamic acid

3-[2-[[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]carbamoyl]phenyl]prop-2-ynyl-tert-butylcarbamic acid (PubChem CID 170346165) has the molecular formula C32H31N5O4 and a molecular weight of 549.63 g/mol. Its IUPAC name is 3-[2-[[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]carbamoyl]phenyl]prop-2-ynyl-tert-butylcarbamic acid.

Molecular Properties

Compound Name3-[2-[[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]carbamoyl]phenyl]prop-2-ynyl-tert-butylcarbamic acid
PubChem CID170346165
Molecular FormulaC32H31N5O4
Molecular Weight549.63 g/mol
Exact Mass549.24
IUPAC Name3-[2-[[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]carbamoyl]phenyl]prop-2-ynyl-tert-butylcarbamic acid
SMILESCn1nc(-c2ccc(NC(=O)c3ccccc3C#CCN(C(=O)O)C(C)(C)C)cc2)cc1NC(=O)c1ccccc1
InChIInChI=1S/C32H31N5O4/c1-32(2,3)37(31(40)41)20-10-14-22-11-8-9-15-26(22)30(39)33-25-18-16-23(17-19-25)27-21-28(36(4)35-27)34-29(38)24-12-6-5-7-13-24/h5-9,11-13,15-19,21H,20H2,1-4H3,(H,33,39)(H,34,38)(H,40,41)
InChIKeyJRFPXQNTQTUFAH-UHFFFAOYSA-N
XLogP5.72
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.63
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-acetyl-N-[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]benzamide
CID 176857987
N-[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]-2-(4-methylphenyl)benzamide
CID 176857902
N-[3-(4-benzamidophenyl)-1-methylpyrazol-5-yl]-2-methoxybenzamide
CID 170346252
methyl 3-[[3-(4-benzamidophenyl)-1-methylpyrazol-5-yl]carbamoyl]benzoate
CID 170346238
N-[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]-4-(4-prop-2-ynoxybenzoyl)benzamide
CID 170346312
N-[3-[4-[[(E,2E)-4-cyano-2-ethylidenepent-3-enoyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide
CID 170596524
N-[4-[5-[(3-benzoylbenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]-2-(propoxymethyl)benzamide
CID 176857965
N-[4-[5-[(2-chlorobenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]-6-(trifluoromethyl)-2,3-dihydropyridine-5-carboxamide
CID 170596382
[3-[[1-methyl-3-[4-[(2-prop-2-ynoxybenzoyl)amino]phenyl]pyrazol-5-yl]carbamoyl]phenyl]iminoazanide
CID 176857983
[2-[[4-[5-[(3-ethynylbenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]carbamoyl]phenyl]imino-iminoazanium
CID 176857977
N-[4-[5-[(2-chlorobenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]-2-methylpyridine-3-carboxamide
CID 170346149
N-[3-[4-[[5-[iodo(phenyl)methyl]cyclohexa-1,5-diene-1-carbonyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide
CID 170596540

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]carbamoyl]phenyl]prop-2-ynyl-tert-butylcarbamic acid?
The IUPAC name of 3-[2-[[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]carbamoyl]phenyl]prop-2-ynyl-tert-butylcarbamic acid (CID 170346165) is 3-[2-[[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]carbamoyl]phenyl]prop-2-ynyl-tert-butylcarbamic acid.
What is the SMILES notation for 3-[2-[[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]carbamoyl]phenyl]prop-2-ynyl-tert-butylcarbamic acid?
The canonical SMILES for 3-[2-[[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]carbamoyl]phenyl]prop-2-ynyl-tert-butylcarbamic acid is Cn1nc(-c2ccc(NC(=O)c3ccccc3C#CCN(C(=O)O)C(C)(C)C)cc2)cc1NC(=O)c1ccccc1.
What is the InChIKey of 3-[2-[[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]carbamoyl]phenyl]prop-2-ynyl-tert-butylcarbamic acid?
The InChIKey is JRFPXQNTQTUFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O4/c1-32(2,3)37(31(40)41)20-10-14-22-11-8-9-15-26(22)30(39)33-25-18-16-23(17-19-25)27-21-28(36(4)35-27)34-29(38)24-12-6-5-7-13-24/h5-9,11-13,15-19,21H,20H2,1-4H3,(H,33,39)(H,34,38)(H,40,41).
What are the key properties of 3-[2-[[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]carbamoyl]phenyl]prop-2-ynyl-tert-butylcarbamic acid?
3-[2-[[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]carbamoyl]phenyl]prop-2-ynyl-tert-butylcarbamic acid has a molecular weight of 549.63 g/mol, XLogP of 5.72, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]carbamoyl]phenyl]prop-2-ynyl-tert-butylcarbamic acid is sourced from PubChem (CID 170346165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).