2-[(3-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide

C29H30FN5O2 — CID 1056540

IUPAC2-[(3-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
SMILESCc1ccc(-n2nc(C)c(-c3ccccc3)c2NC(=O)CN(C(=O)Nc2cccc(F)c2)C(C)C)cc1
InChIInChI=1S/C29H30FN5O2/c1-19(2)34(29(37)31-24-12-8-11-23(30)17-24)18-26(36)32-28-27(22-9-6-5-7-10-22)21(4)33-35(28)25-15-13-20(3)14-16-25/h5-17,19H,18H2,1-4H3,(H,31,37)(H,32,36)
InChIKeyXZKAMYVWFGAERA-UHFFFAOYSA-N
MW499.59 g/mol
LogP6.18
Rot. Bonds7

About 2-[(3-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide

2-[(3-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide (PubChem CID 1056540) has the molecular formula C29H30FN5O2 and a molecular weight of 499.59 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[(3-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
PubChem CID1056540
Molecular FormulaC29H30FN5O2
Molecular Weight499.59 g/mol
Exact Mass499.24
IUPAC Name2-[(3-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
SMILESCc1ccc(-n2nc(C)c(-c3ccccc3)c2NC(=O)CN(C(=O)Nc2cccc(F)c2)C(C)C)cc1
InChIInChI=1S/C29H30FN5O2/c1-19(2)34(29(37)31-24-12-8-11-23(30)17-24)18-26(36)32-28-27(22-9-6-5-7-10-22)21(4)33-35(28)25-15-13-20(3)14-16-25/h5-17,19H,18H2,1-4H3,(H,31,37)(H,32,36)
InChIKeyXZKAMYVWFGAERA-UHFFFAOYSA-N
XLogP6.18
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.59
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N-[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 4656985
2-[benzylcarbamoyl(propan-2-yl)amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 1056538
2-[(2-methoxyphenyl)carbamoyl-propan-2-ylamino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 1056542
N-[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-phenyl-N-propan-2-ylpropanamide
CID 1056445
2-[(3-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 4043901
2-[(3-chloro-4-fluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 3977163
2-[butyl-[(3-chloro-4-fluorophenyl)carbamoyl]amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 4012640
N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[phenylcarbamoyl(propan-2-yl)amino]acetamide
CID 42732765
N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]-2-[(4-methylphenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 1056550
N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-phenyl-N-propan-2-ylacetamide
CID 1056466
2-[butyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 5114757
2-[(3-ethylphenyl)carbamoyl-propan-2-ylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
CID 4590424

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide?
The IUPAC name of 2-[(3-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide (CID 1056540) is 2-[(3-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide.
What is the SMILES notation for 2-[(3-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide?
The canonical SMILES for 2-[(3-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide is Cc1ccc(-n2nc(C)c(-c3ccccc3)c2NC(=O)CN(C(=O)Nc2cccc(F)c2)C(C)C)cc1.
What is the InChIKey of 2-[(3-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide?
The InChIKey is XZKAMYVWFGAERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O2/c1-19(2)34(29(37)31-24-12-8-11-23(30)17-24)18-26(36)32-28-27(22-9-6-5-7-10-22)21(4)33-35(28)25-15-13-20(3)14-16-25/h5-17,19H,18H2,1-4H3,(H,31,37)(H,32,36).
What are the key properties of 2-[(3-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide?
2-[(3-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide has a molecular weight of 499.59 g/mol, XLogP of 6.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide is sourced from PubChem (CID 1056540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).