4-chloro-2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]-N-propan-2-ylbenzamide

C22H31ClN4O2 — CID 55807538

IUPAC4-chloro-2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]-N-propan-2-ylbenzamide
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)Nc1cc(Cl)ccc1C(=O)NC(C)C
InChIInChI=1S/C22H31ClN4O2/c1-13(2)12-27-16(6)18(15(5)26-27)9-10-21(28)25-20-11-17(23)7-8-19(20)22(29)24-14(3)4/h7-8,11,13-14H,9-10,12H2,1-6H3,(H,24,29)(H,25,28)
InChIKeyPBUPDHVRUJKYHQ-UHFFFAOYSA-N
MW418.97 g/mol
LogP4.52
Rot. Bonds8

About 4-chloro-2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]-N-propan-2-ylbenzamide

4-chloro-2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]-N-propan-2-ylbenzamide (PubChem CID 55807538) has the molecular formula C22H31ClN4O2 and a molecular weight of 418.97 g/mol. Its IUPAC name is 4-chloro-2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-chloro-2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]-N-propan-2-ylbenzamide
PubChem CID55807538
Molecular FormulaC22H31ClN4O2
Molecular Weight418.97 g/mol
Exact Mass418.21
IUPAC Name4-chloro-2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]-N-propan-2-ylbenzamide
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)Nc1cc(Cl)ccc1C(=O)NC(C)C
InChIInChI=1S/C22H31ClN4O2/c1-13(2)12-27-16(6)18(15(5)26-27)9-10-21(28)25-20-11-17(23)7-8-19(20)22(29)24-14(3)4/h7-8,11,13-14H,9-10,12H2,1-6H3,(H,24,29)(H,25,28)
InChIKeyPBUPDHVRUJKYHQ-UHFFFAOYSA-N
XLogP4.52
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.97
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,4-dichlorophenyl)-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanamide
CID 24502572
N-(3-chloro-4-fluorophenyl)-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanamide
CID 9077447
N-(3-acetamido-2-methylphenyl)-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanamide
CID 37067897
N-[2-[(3,5-dichloro-2-pyridinyl)oxy]phenyl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanamide
CID 112827777
2-(3-aminopropanoylamino)-4-chloro-N-propan-2-ylbenzamide;hydrochloride
CID 119283724
N-(5-amino-2-methylphenyl)-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanamide;hydrochloride
CID 120568461
N-(4-chlorophenyl)-2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]benzamide
CID 55466110
N-[2-(difluoromethoxy)phenyl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanamide
CID 37314274
4-chloro-2-[3-(4-methoxyphenyl)propanoylamino]-N-propan-2-ylbenzamide
CID 55807308
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-fluoro-5-(tetrazol-1-yl)phenyl]propanamide
CID 55811715
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide
CID 43021005
2-chloro-N-[2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]ethyl]benzamide
CID 39112466

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]-N-propan-2-ylbenzamide?
The IUPAC name of 4-chloro-2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]-N-propan-2-ylbenzamide (CID 55807538) is 4-chloro-2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-chloro-2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-chloro-2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]-N-propan-2-ylbenzamide is Cc1nn(CC(C)C)c(C)c1CCC(=O)Nc1cc(Cl)ccc1C(=O)NC(C)C.
What is the InChIKey of 4-chloro-2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]-N-propan-2-ylbenzamide?
The InChIKey is PBUPDHVRUJKYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN4O2/c1-13(2)12-27-16(6)18(15(5)26-27)9-10-21(28)25-20-11-17(23)7-8-19(20)22(29)24-14(3)4/h7-8,11,13-14H,9-10,12H2,1-6H3,(H,24,29)(H,25,28).
What are the key properties of 4-chloro-2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]-N-propan-2-ylbenzamide?
4-chloro-2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]-N-propan-2-ylbenzamide has a molecular weight of 418.97 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 55807538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).