1-(3-chloro-2-pyridinyl)-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;dihydrochloride

C15H17Cl3F3N5O — CID 119511571

IUPAC1-(3-chloro-2-pyridinyl)-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCC1CCCN1)c1cnn(-c2ncccc2Cl)c1C(F)(F)F
InChIInChI=1S/C15H15ClF3N5O.2ClH/c16-11-4-2-6-21-13(11)24-12(15(17,18)19)10(8-23-24)14(25)22-7-9-3-1-5-20-9;;/h2,4,6,8-9,20H,1,3,5,7H2,(H,22,25);2*1H
InChIKeyMGLBQARXRGLOQF-UHFFFAOYSA-N
MW446.69 g/mol
LogP3.26
Rot. Bonds4

About 1-(3-chloro-2-pyridinyl)-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;dihydrochloride

1-(3-chloro-2-pyridinyl)-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;dihydrochloride (PubChem CID 119511571) has the molecular formula C15H17Cl3F3N5O and a molecular weight of 446.69 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound Name1-(3-chloro-2-pyridinyl)-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;dihydrochloride
PubChem CID119511571
Molecular FormulaC15H17Cl3F3N5O
Molecular Weight446.69 g/mol
Exact Mass445.05
IUPAC Name1-(3-chloro-2-pyridinyl)-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCC1CCCN1)c1cnn(-c2ncccc2Cl)c1C(F)(F)F
InChIInChI=1S/C15H15ClF3N5O.2ClH/c16-11-4-2-6-21-13(11)24-12(15(17,18)19)10(8-23-24)14(25)22-7-9-3-1-5-20-9;;/h2,4,6,8-9,20H,1,3,5,7H2,(H,22,25);2*1H
InChIKeyMGLBQARXRGLOQF-UHFFFAOYSA-N
XLogP3.26
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.69
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chloro-2-pyridinyl)-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 119511572
1-(3-chloro-2-pyridinyl)-N-piperidin-3-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 119426018
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-(3-aminopropyl)-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 119406316
N-[2-(aminomethyl)cyclopentyl]-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 119602270
N-(pyrrolidin-2-ylmethyl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide;dihydrochloride
CID 119514467
N-[(2S)-1-aminopropan-2-yl]-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 120505787
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone;dihydrochloride
CID 120658487
[1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124612806
5-methyl-1-(2-methylphenyl)-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide;hydrochloride
CID 119510623
1-(3-chlorophenyl)-5-methyl-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide;hydrochloride
CID 119512035

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;dihydrochloride?
The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;dihydrochloride (CID 119511571) is 1-(3-chloro-2-pyridinyl)-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;dihydrochloride?
The canonical SMILES for 1-(3-chloro-2-pyridinyl)-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;dihydrochloride is Cl.Cl.O=C(NCC1CCCN1)c1cnn(-c2ncccc2Cl)c1C(F)(F)F.
What is the InChIKey of 1-(3-chloro-2-pyridinyl)-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;dihydrochloride?
The InChIKey is MGLBQARXRGLOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF3N5O.2ClH/c16-11-4-2-6-21-13(11)24-12(15(17,18)19)10(8-23-24)14(25)22-7-9-3-1-5-20-9;;/h2,4,6,8-9,20H,1,3,5,7H2,(H,22,25);2*1H.
What are the key properties of 1-(3-chloro-2-pyridinyl)-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;dihydrochloride?
1-(3-chloro-2-pyridinyl)-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;dihydrochloride has a molecular weight of 446.69 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-pyridinyl)-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 119511571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).