N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2-fluorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide

C27H34FN5O3 — CID 42734072

IUPACN-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2-fluorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide
SMILESCOc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(CC(C)C)C(=O)Nc2ccccc2F)cc1
InChIInChI=1S/C27H34FN5O3/c1-18(2)16-32(26(35)29-22-10-8-7-9-21(22)28)17-25(34)30-24-15-23(27(3,4)5)31-33(24)19-11-13-20(36-6)14-12-19/h7-15,18H,16-17H2,1-6H3,(H,29,35)(H,30,34)
InChIKeyPBJLBYMSOVLKHI-UHFFFAOYSA-N
MW495.60 g/mol
LogP5.45
Rot. Bonds8

About N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2-fluorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide

N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2-fluorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide (PubChem CID 42734072) has the molecular formula C27H34FN5O3 and a molecular weight of 495.60 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2-fluorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2-fluorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide
PubChem CID42734072
Molecular FormulaC27H34FN5O3
Molecular Weight495.60 g/mol
Exact Mass495.26
IUPAC NameN-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2-fluorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide
SMILESCOc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(CC(C)C)C(=O)Nc2ccccc2F)cc1
InChIInChI=1S/C27H34FN5O3/c1-18(2)16-32(26(35)29-22-10-8-7-9-21(22)28)17-25(34)30-24-15-23(27(3,4)5)31-33(24)19-11-13-20(36-6)14-12-19/h7-15,18H,16-17H2,1-6H3,(H,29,35)(H,30,34)
InChIKeyPBJLBYMSOVLKHI-UHFFFAOYSA-N
XLogP5.45
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.60
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-bromophenyl)carbamoyl-(2-methylpropyl)amino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide
CID 1052803
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2,6-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 42734073
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2-fluorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 1056521
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3,4-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 4650340
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 1052756
2-[(2-bromophenyl)carbamoyl-ethylamino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide
CID 1067209
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[ethyl(naphthalen-1-ylcarbamoyl)amino]acetamide
CID 1067207
N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[(4-methoxyphenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 3988030
N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-phenylpropanamide
CID 42733620
N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-(2-methylpropyl)propanamide
CID 42733618
2-[butyl-[(2-ethylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide
CID 3925732
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2,3-dimethylphenyl)carbamoyl-propylamino]acetamide
CID 1052648

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2-fluorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide?
The IUPAC name of N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2-fluorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide (CID 42734072) is N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2-fluorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide.
What is the SMILES notation for N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2-fluorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide?
The canonical SMILES for N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2-fluorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide is COc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(CC(C)C)C(=O)Nc2ccccc2F)cc1.
What is the InChIKey of N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2-fluorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide?
The InChIKey is PBJLBYMSOVLKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O3/c1-18(2)16-32(26(35)29-22-10-8-7-9-21(22)28)17-25(34)30-24-15-23(27(3,4)5)31-33(24)19-11-13-20(36-6)14-12-19/h7-15,18H,16-17H2,1-6H3,(H,29,35)(H,30,34).
What are the key properties of N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2-fluorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide?
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2-fluorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide has a molecular weight of 495.60 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2-fluorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide is sourced from PubChem (CID 42734072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).