N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide

C20H13BrCl2FN5O — CID 19287674

IUPACN-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1nn(Cc2ccccc2F)cc1Br)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1
InChIInChI=1S/C20H13BrCl2FN5O/c21-14-10-29(9-11-3-1-2-4-16(11)24)28-19(14)25-20(30)18-8-17(26-27-18)13-6-5-12(22)7-15(13)23/h1-8,10H,9H2,(H,26,27)(H,25,28,30)
InChIKeyBKBYSJKCLZPLMW-UHFFFAOYSA-N
MW509.17 g/mol
LogP5.78
Rot. Bonds5

About N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide

N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide (PubChem CID 19287674) has the molecular formula C20H13BrCl2FN5O and a molecular weight of 509.17 g/mol. Its IUPAC name is N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide
PubChem CID19287674
Molecular FormulaC20H13BrCl2FN5O
Molecular Weight509.17 g/mol
Exact Mass506.97
IUPAC NameN-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1nn(Cc2ccccc2F)cc1Br)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1
InChIInChI=1S/C20H13BrCl2FN5O/c21-14-10-29(9-11-3-1-2-4-16(11)24)28-19(14)25-20(30)18-8-17(26-27-18)13-6-5-12(22)7-15(13)23/h1-8,10H,9H2,(H,26,27)(H,25,28,30)
InChIKeyBKBYSJKCLZPLMW-UHFFFAOYSA-N
XLogP5.78
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.17
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(3,4-dichlorophenyl)-1H-pyrazole-5-carboxamide
CID 19513744
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-fluorobenzamide
CID 19287185
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2,4-dichlorophenoxy)methyl]furan-2-carboxamide
CID 19287488
4,5-dibromo-N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-3-carboxamide
CID 19508541
3-(2,4-dichlorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide
CID 19509948
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-bromophenoxy)methyl]benzamide
CID 19287458
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3,4-dimethylbenzamide
CID 19287651
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide
CID 19287718
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide
CID 19287712
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-fluorobenzamide
CID 11154069
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-(difluoromethoxy)benzamide
CID 19287534
N-(1-benzylpyrazol-4-yl)-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide
CID 19397544

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide (CID 19287674) is N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide is O=C(Nc1nn(Cc2ccccc2F)cc1Br)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1.
What is the InChIKey of N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is BKBYSJKCLZPLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrCl2FN5O/c21-14-10-29(9-11-3-1-2-4-16(11)24)28-19(14)25-20(30)18-8-17(26-27-18)13-6-5-12(22)7-15(13)23/h1-8,10H,9H2,(H,26,27)(H,25,28,30).
What are the key properties of N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide?
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 509.17 g/mol, XLogP of 5.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19287674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).