2-[(3-chloro-4-fluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide

C30H31ClFN5O2 — CID 3977163

IUPAC2-[(3-chloro-4-fluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
SMILESCc1ccc(-n2nc(C)c(-c3ccccc3)c2NC(=O)CN(CC(C)C)C(=O)Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C30H31ClFN5O2/c1-19(2)17-36(30(39)33-23-12-15-26(32)25(31)16-23)18-27(38)34-29-28(22-8-6-5-7-9-22)21(4)35-37(29)24-13-10-20(3)11-14-24/h5-16,19H,17-18H2,1-4H3,(H,33,39)(H,34,38)
InChIKeyQYTORDGNCYHBSJ-UHFFFAOYSA-N
MW548.06 g/mol
LogP7.08
Rot. Bonds8

About 2-[(3-chloro-4-fluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide

2-[(3-chloro-4-fluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide (PubChem CID 3977163) has the molecular formula C30H31ClFN5O2 and a molecular weight of 548.06 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
PubChem CID3977163
Molecular FormulaC30H31ClFN5O2
Molecular Weight548.06 g/mol
Exact Mass547.22
IUPAC Name2-[(3-chloro-4-fluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
SMILESCc1ccc(-n2nc(C)c(-c3ccccc3)c2NC(=O)CN(CC(C)C)C(=O)Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C30H31ClFN5O2/c1-19(2)17-36(30(39)33-23-12-15-26(32)25(31)16-23)18-27(38)34-29-28(22-8-6-5-7-9-22)21(4)35-37(29)24-13-10-20(3)11-14-24/h5-16,19H,17-18H2,1-4H3,(H,33,39)(H,34,38)
InChIKeyQYTORDGNCYHBSJ-UHFFFAOYSA-N
XLogP7.08
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.06
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[butyl-[(3-chloro-4-fluorophenyl)carbamoyl]amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 4012640
N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]-2-[(4-methylphenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 1056550
2-[(3-chlorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 4988471
2-[(3-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 1056540
4-tert-butyl-N-[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 3925295
N-[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)thiophene-2-carboxamide
CID 1056433
N-[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)cyclopentanecarboxamide
CID 1056436
2-[butyl-[(2,4-dichlorophenyl)carbamoyl]amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 3948461
N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-methyl-N-(2-methylpropyl)propanamide
CID 42734974
2-[butyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 5114757
2-[(4-chlorophenyl)carbamoyl-ethylamino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 4994459
2-[butyl-[(4-methoxyphenyl)carbamoyl]amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 4648243

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide (CID 3977163) is 2-[(3-chloro-4-fluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide is Cc1ccc(-n2nc(C)c(-c3ccccc3)c2NC(=O)CN(CC(C)C)C(=O)Nc2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide?
The InChIKey is QYTORDGNCYHBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClFN5O2/c1-19(2)17-36(30(39)33-23-12-15-26(32)25(31)16-23)18-27(38)34-29-28(22-8-6-5-7-9-22)21(4)35-37(29)24-13-10-20(3)11-14-24/h5-16,19H,17-18H2,1-4H3,(H,33,39)(H,34,38).
What are the key properties of 2-[(3-chloro-4-fluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide?
2-[(3-chloro-4-fluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide has a molecular weight of 548.06 g/mol, XLogP of 7.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide is sourced from PubChem (CID 3977163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).