N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(3-chloro-4-methylphenyl)carbamoyl-propylamino]acetamide

C27H34ClN5O2 — CID 4563082

IUPACN-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(3-chloro-4-methylphenyl)carbamoyl-propylamino]acetamide
SMILESCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1cccc(C)c1)C(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C27H34ClN5O2/c1-7-13-32(26(35)29-20-12-11-19(3)22(28)15-20)17-25(34)30-24-16-23(27(4,5)6)31-33(24)21-10-8-9-18(2)14-21/h8-12,14-16H,7,13,17H2,1-6H3,(H,29,35)(H,30,34)
InChIKeyHAWXMIDRIGZDJO-UHFFFAOYSA-N
MW496.06 g/mol
LogP6.32
Rot. Bonds7

About N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(3-chloro-4-methylphenyl)carbamoyl-propylamino]acetamide

N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(3-chloro-4-methylphenyl)carbamoyl-propylamino]acetamide (PubChem CID 4563082) has the molecular formula C27H34ClN5O2 and a molecular weight of 496.06 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(3-chloro-4-methylphenyl)carbamoyl-propylamino]acetamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(3-chloro-4-methylphenyl)carbamoyl-propylamino]acetamide
PubChem CID4563082
Molecular FormulaC27H34ClN5O2
Molecular Weight496.06 g/mol
Exact Mass495.24
IUPAC NameN-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(3-chloro-4-methylphenyl)carbamoyl-propylamino]acetamide
SMILESCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1cccc(C)c1)C(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C27H34ClN5O2/c1-7-13-32(26(35)29-20-12-11-19(3)22(28)15-20)17-25(34)30-24-16-23(27(4,5)6)31-33(24)21-10-8-9-18(2)14-21/h8-12,14-16H,7,13,17H2,1-6H3,(H,29,35)(H,30,34)
InChIKeyHAWXMIDRIGZDJO-UHFFFAOYSA-N
XLogP6.32
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.06
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(3-methylphenyl)carbamoyl-propylamino]acetamide
CID 1056726
2-[butyl-[(4-methylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide
CID 5024389
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-propylamino]acetamide
CID 42735998
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[(3-chlorophenyl)carbamoyl-propylamino]acetamide
CID 1052623
N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[(3-methylphenyl)carbamoyl-pentylamino]acetamide
CID 3872854
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(3-chlorophenyl)carbamoyl-propylamino]acetamide
CID 1052707
2-[(2-bromophenyl)carbamoyl-propylamino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide
CID 4540271
2-[butyl-[(4-methoxyphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide
CID 3943459
N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[butyl-[(3,4-dimethylphenyl)carbamoyl]amino]acetamide
CID 3952398
N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,3-dimethyl-N-propylbutanamide
CID 42735691
2-[(3-bromophenyl)carbamoyl-propylamino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide
CID 3545202
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(4-ethylphenyl)carbamoyl-propylamino]acetamide
CID 3575002

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(3-chloro-4-methylphenyl)carbamoyl-propylamino]acetamide?
The IUPAC name of N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(3-chloro-4-methylphenyl)carbamoyl-propylamino]acetamide (CID 4563082) is N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(3-chloro-4-methylphenyl)carbamoyl-propylamino]acetamide.
What is the SMILES notation for N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(3-chloro-4-methylphenyl)carbamoyl-propylamino]acetamide?
The canonical SMILES for N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(3-chloro-4-methylphenyl)carbamoyl-propylamino]acetamide is CCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1cccc(C)c1)C(=O)Nc1ccc(C)c(Cl)c1.
What is the InChIKey of N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(3-chloro-4-methylphenyl)carbamoyl-propylamino]acetamide?
The InChIKey is HAWXMIDRIGZDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN5O2/c1-7-13-32(26(35)29-20-12-11-19(3)22(28)15-20)17-25(34)30-24-16-23(27(4,5)6)31-33(24)21-10-8-9-18(2)14-21/h8-12,14-16H,7,13,17H2,1-6H3,(H,29,35)(H,30,34).
What are the key properties of N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(3-chloro-4-methylphenyl)carbamoyl-propylamino]acetamide?
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(3-chloro-4-methylphenyl)carbamoyl-propylamino]acetamide has a molecular weight of 496.06 g/mol, XLogP of 6.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(3-chloro-4-methylphenyl)carbamoyl-propylamino]acetamide is sourced from PubChem (CID 4563082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).