N-(3-aminopropyl)-5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide

C25H21Cl2FN6O2 — CID 126963182

IUPACN-(3-aminopropyl)-5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide
SMILESNCCCNC(=O)c1cc(NC(=O)c2cc(-c3ccc(F)cn3)c(Cl)cc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C25H21Cl2FN6O2/c26-19-12-20(27)18(11-17(19)21-8-7-15(28)14-31-21)24(35)32-23-13-22(25(36)30-10-4-9-29)33-34(23)16-5-2-1-3-6-16/h1-3,5-8,11-14H,4,9-10,29H2,(H,30,36)(H,32,35)
InChIKeyJJNRSJGKYWYOHC-UHFFFAOYSA-N
MW527.39 g/mol
LogP4.71
Rot. Bonds8

About N-(3-aminopropyl)-5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide

N-(3-aminopropyl)-5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide (PubChem CID 126963182) has the molecular formula C25H21Cl2FN6O2 and a molecular weight of 527.39 g/mol. Its IUPAC name is N-(3-aminopropyl)-5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide
PubChem CID126963182
Molecular FormulaC25H21Cl2FN6O2
Molecular Weight527.39 g/mol
Exact Mass526.11
IUPAC NameN-(3-aminopropyl)-5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide
SMILESNCCCNC(=O)c1cc(NC(=O)c2cc(-c3ccc(F)cn3)c(Cl)cc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C25H21Cl2FN6O2/c26-19-12-20(27)18(11-17(19)21-8-7-15(28)14-31-21)24(35)32-23-13-22(25(36)30-10-4-9-29)33-34(23)16-5-2-1-3-6-16/h1-3,5-8,11-14H,4,9-10,29H2,(H,30,36)(H,32,35)
InChIKeyJJNRSJGKYWYOHC-UHFFFAOYSA-N
XLogP4.71
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.39
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-[2-(methylamino)ethyl]-1-phenylpyrazole-3-carboxamide
CID 126963175
N-(azetidin-3-yl)-5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide
CID 126963176
5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-(1,3,4-oxadiazol-2-ylmethyl)-1-phenylpyrazole-3-carboxamide
CID 126962878
5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-phenylpyrazole-3-carboxamide
CID 126962888
N-[(1R,3R)-3-aminocyclopentyl]-5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide
CID 126963184
5-[[2-chloro-4-fluoro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-(1H-pyrazol-4-ylmethyl)pyrazole-3-carboxamide
CID 134152229
5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-[(3S)-5-oxopyrrolidin-3-yl]-1-phenylpyrazole-3-carboxamide
CID 126962923
5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(2-hydroxyethyl)-1-phenylpyrazole-3-carboxamide
CID 126962679
N-[2-[acetyl(methyl)amino]ethyl]-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide
CID 126962840
2-[[5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carbonyl]amino]ethyl dihydrogen phosphate
CID 118497020
N-[(2S)-1-aminopropan-2-yl]-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide
CID 126963152
N-[(3-aminooxetan-3-yl)methyl]-5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide
CID 126962648

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide?
The IUPAC name of N-(3-aminopropyl)-5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide (CID 126963182) is N-(3-aminopropyl)-5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for N-(3-aminopropyl)-5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for N-(3-aminopropyl)-5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide is NCCCNC(=O)c1cc(NC(=O)c2cc(-c3ccc(F)cn3)c(Cl)cc2Cl)n(-c2ccccc2)n1.
What is the InChIKey of N-(3-aminopropyl)-5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide?
The InChIKey is JJNRSJGKYWYOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2FN6O2/c26-19-12-20(27)18(11-17(19)21-8-7-15(28)14-31-21)24(35)32-23-13-22(25(36)30-10-4-9-29)33-34(23)16-5-2-1-3-6-16/h1-3,5-8,11-14H,4,9-10,29H2,(H,30,36)(H,32,35).
What are the key properties of N-(3-aminopropyl)-5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide?
N-(3-aminopropyl)-5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide has a molecular weight of 527.39 g/mol, XLogP of 4.71, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 126963182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).