N-(3-aminopropyl)-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C13H13ClF3N5O — CID 119406316

IUPACN-(3-aminopropyl)-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESNCCCNC(=O)c1cnn(-c2ncccc2Cl)c1C(F)(F)F
InChIInChI=1S/C13H13ClF3N5O/c14-9-3-1-5-19-11(9)22-10(13(15,16)17)8(7-21-22)12(23)20-6-2-4-18/h1,3,5,7H,2,4,6,18H2,(H,20,23)
InChIKeyPIGBUKIFAUAQFG-UHFFFAOYSA-N
MW347.73 g/mol
LogP2.02
Rot. Bonds5

About N-(3-aminopropyl)-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-(3-aminopropyl)-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 119406316) has the molecular formula C13H13ClF3N5O and a molecular weight of 347.73 g/mol. Its IUPAC name is N-(3-aminopropyl)-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID119406316
Molecular FormulaC13H13ClF3N5O
Molecular Weight347.73 g/mol
Exact Mass347.08
IUPAC NameN-(3-aminopropyl)-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESNCCCNC(=O)c1cnn(-c2ncccc2Cl)c1C(F)(F)F
InChIInChI=1S/C13H13ClF3N5O/c14-9-3-1-5-19-11(9)22-10(13(15,16)17)8(7-21-22)12(23)20-6-2-4-18/h1,3,5,7H,2,4,6,18H2,(H,20,23)
InChIKeyPIGBUKIFAUAQFG-UHFFFAOYSA-N
XLogP2.02
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-2-pyridinyl)-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide;dihydrochloride
CID 119501500
N-(2-amino-2-ethylbutyl)-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;dihydrochloride
CID 119641206
N-[(2S)-1-aminopropan-2-yl]-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 120505787
1-(3-chloro-2-pyridinyl)-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 119511572
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;dihydrochloride
CID 119511571
1-(3-chloro-2-pyridinyl)-N-piperidin-3-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 119426018
N-(2-aminoethyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 122135515
1-(4-chlorophenyl)-5-(trifluoromethyl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyrazole-4-carboxamide
CID 71685268
N-[4-[(2-amino-3-iodo-4-pyridinyl)oxy]-3,5-difluorophenyl]-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 171816345
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

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(3-aminopropyl)-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 119406316) is N-(3-aminopropyl)-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(3-aminopropyl)-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(3-aminopropyl)-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is NCCCNC(=O)c1cnn(-c2ncccc2Cl)c1C(F)(F)F.
What is the InChIKey of N-(3-aminopropyl)-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is PIGBUKIFAUAQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N5O/c14-9-3-1-5-19-11(9)22-10(13(15,16)17)8(7-21-22)12(23)20-6-2-4-18/h1,3,5,7H,2,4,6,18H2,(H,20,23).
What are the key properties of N-(3-aminopropyl)-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-(3-aminopropyl)-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 347.73 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 119406316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).