2-(carbamoylamino)-N-[(2S)-2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide

C12H18F3N5O2 — CID 125172003

IUPAC2-(carbamoylamino)-N-[(2S)-2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide
SMILESCc1cc(C(F)(F)F)n(C[C@@H](C)CNC(=O)CNC(N)=O)n1
InChIInChI=1S/C12H18F3N5O2/c1-7(4-17-10(21)5-18-11(16)22)6-20-9(12(13,14)15)3-8(2)19-20/h3,7H,4-6H2,1-2H3,(H,17,21)(H3,16,18,22)/t7-/m0/s1
InChIKeyOKXPIAGMIZXXQG-ZETCQYMHSA-N
MW321.30 g/mol
LogP0.63
Rot. Bonds6

About 2-(carbamoylamino)-N-[(2S)-2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide

2-(carbamoylamino)-N-[(2S)-2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide (PubChem CID 125172003) has the molecular formula C12H18F3N5O2 and a molecular weight of 321.30 g/mol. Its IUPAC name is 2-(carbamoylamino)-N-[(2S)-2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide.

Molecular Properties

Compound Name2-(carbamoylamino)-N-[(2S)-2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide
PubChem CID125172003
Molecular FormulaC12H18F3N5O2
Molecular Weight321.30 g/mol
Exact Mass321.14
IUPAC Name2-(carbamoylamino)-N-[(2S)-2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide
SMILESCc1cc(C(F)(F)F)n(C[C@@H](C)CNC(=O)CNC(N)=O)n1
InChIInChI=1S/C12H18F3N5O2/c1-7(4-17-10(21)5-18-11(16)22)6-20-9(12(13,14)15)3-8(2)19-20/h3,7H,4-6H2,1-2H3,(H,17,21)(H3,16,18,22)/t7-/m0/s1
InChIKeyOKXPIAGMIZXXQG-ZETCQYMHSA-N
XLogP0.63
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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1-(2H-benzotriazol-5-yl)-3-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]urea
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5-bromo-N-[2-[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]-2-oxoethyl]furan-2-carboxamide
CID 55834377
N-butan-2-yl-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetamide
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N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetamide
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(2S)-N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylbutanamide
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Frequently Asked Questions

What is the IUPAC name of 2-(carbamoylamino)-N-[(2S)-2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide?
The IUPAC name of 2-(carbamoylamino)-N-[(2S)-2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide (CID 125172003) is 2-(carbamoylamino)-N-[(2S)-2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide.
What is the SMILES notation for 2-(carbamoylamino)-N-[(2S)-2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide?
The canonical SMILES for 2-(carbamoylamino)-N-[(2S)-2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide is Cc1cc(C(F)(F)F)n(C[C@@H](C)CNC(=O)CNC(N)=O)n1.
What is the InChIKey of 2-(carbamoylamino)-N-[(2S)-2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide?
The InChIKey is OKXPIAGMIZXXQG-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H18F3N5O2/c1-7(4-17-10(21)5-18-11(16)22)6-20-9(12(13,14)15)3-8(2)19-20/h3,7H,4-6H2,1-2H3,(H,17,21)(H3,16,18,22)/t7-/m0/s1.
What are the key properties of 2-(carbamoylamino)-N-[(2S)-2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide?
2-(carbamoylamino)-N-[(2S)-2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide has a molecular weight of 321.30 g/mol, XLogP of 0.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamoylamino)-N-[(2S)-2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide is sourced from PubChem (CID 125172003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).