N-[(2S)-1-aminopropan-2-yl]-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C13H13ClF3N5O — CID 120505787

IUPACN-[(2S)-1-aminopropan-2-yl]-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESC[C@@H](CN)NC(=O)c1cnn(-c2ncccc2Cl)c1C(F)(F)F
InChIInChI=1S/C13H13ClF3N5O/c1-7(5-18)21-12(23)8-6-20-22(10(8)13(15,16)17)11-9(14)3-2-4-19-11/h2-4,6-7H,5,18H2,1H3,(H,21,23)/t7-/m0/s1
InChIKeyQPTYFLFHYRNISW-ZETCQYMHSA-N
MW347.73 g/mol
LogP2.02
Rot. Bonds4

About N-[(2S)-1-aminopropan-2-yl]-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[(2S)-1-aminopropan-2-yl]-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 120505787) has the molecular formula C13H13ClF3N5O and a molecular weight of 347.73 g/mol. Its IUPAC name is N-[(2S)-1-aminopropan-2-yl]-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-aminopropan-2-yl]-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID120505787
Molecular FormulaC13H13ClF3N5O
Molecular Weight347.73 g/mol
Exact Mass347.08
IUPAC NameN-[(2S)-1-aminopropan-2-yl]-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESC[C@@H](CN)NC(=O)c1cnn(-c2ncccc2Cl)c1C(F)(F)F
InChIInChI=1S/C13H13ClF3N5O/c1-7(5-18)21-12(23)8-6-20-22(10(8)13(15,16)17)11-9(14)3-2-4-19-11/h2-4,6-7H,5,18H2,1H3,(H,21,23)/t7-/m0/s1
InChIKeyQPTYFLFHYRNISW-ZETCQYMHSA-N
XLogP2.02
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.73
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-aminopropan-2-yl]-1-(3,5-dichloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride
CID 120506358
N-(3-aminopropyl)-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 119406316
N-(2-amino-2-ethylbutyl)-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;dihydrochloride
CID 119641206
1-(3-chloro-2-pyridinyl)-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide;dihydrochloride
CID 119501500
N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 141361768
N-[2-(aminomethyl)cyclopentyl]-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 119602270
1-(3-chloro-2-pyridinyl)-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 119511572
1-(3-chloro-2-pyridinyl)-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;dihydrochloride
CID 119511571
1-(3-chloro-2-pyridinyl)-N-piperidin-3-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 119426018
1-(3-chloro-2-pyridinyl)-N-methyl-N-(2H-tetrazol-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 167873315
1-(3-chloro-2-pyridinyl)-N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 146285264
5-[chloro(difluoro)methyl]-1-(3-chloro-2-pyridinyl)-N'-phenylpyrazole-4-carbohydrazide
CID 75370746

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-aminopropan-2-yl]-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(2S)-1-aminopropan-2-yl]-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 120505787) is N-[(2S)-1-aminopropan-2-yl]-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-aminopropan-2-yl]-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(2S)-1-aminopropan-2-yl]-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is C[C@@H](CN)NC(=O)c1cnn(-c2ncccc2Cl)c1C(F)(F)F.
What is the InChIKey of N-[(2S)-1-aminopropan-2-yl]-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is QPTYFLFHYRNISW-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H13ClF3N5O/c1-7(5-18)21-12(23)8-6-20-22(10(8)13(15,16)17)11-9(14)3-2-4-19-11/h2-4,6-7H,5,18H2,1H3,(H,21,23)/t7-/m0/s1.
What are the key properties of N-[(2S)-1-aminopropan-2-yl]-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[(2S)-1-aminopropan-2-yl]-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 347.73 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-aminopropan-2-yl]-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 120505787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).