N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide

C16H12ClF4N5O — CID 19267705

IUPACN-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCn1nc(C(=O)Nc2cnn(Cc3ccc(F)cc3Cl)c2)cc1C(F)(F)F
InChIInChI=1S/C16H12ClF4N5O/c1-25-14(16(19,20)21)5-13(24-25)15(27)23-11-6-22-26(8-11)7-9-2-3-10(18)4-12(9)17/h2-6,8H,7H2,1H3,(H,23,27)
InChIKeyDNFKKTSSRDIMEV-UHFFFAOYSA-N
MW401.75 g/mol
LogP3.73
Rot. Bonds4

About N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide

N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 19267705) has the molecular formula C16H12ClF4N5O and a molecular weight of 401.75 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
PubChem CID19267705
Molecular FormulaC16H12ClF4N5O
Molecular Weight401.75 g/mol
Exact Mass401.07
IUPAC NameN-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCn1nc(C(=O)Nc2cnn(Cc3ccc(F)cc3Cl)c2)cc1C(F)(F)F
InChIInChI=1S/C16H12ClF4N5O/c1-25-14(16(19,20)21)5-13(24-25)15(27)23-11-6-22-26(8-11)7-9-2-3-10(18)4-12(9)17/h2-6,8H,7H2,1H3,(H,23,27)
InChIKeyDNFKKTSSRDIMEV-UHFFFAOYSA-N
XLogP3.73
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.75
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-5-carboxylate
CID 19267124
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-4-carboxamide
CID 19474621
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19455890
N-[1-(methoxymethyl)pyrazol-4-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267801
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19336125
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 4865164
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19447936
N-(2-chloro-4-fluorophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 50945386
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-methylbenzamide
CID 19412652
4-bromo-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide
CID 19511356
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide
CID 19496858
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-methylbutanamide
CID 35592036

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (CID 19267705) is N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is Cn1nc(C(=O)Nc2cnn(Cc3ccc(F)cc3Cl)c2)cc1C(F)(F)F.
What is the InChIKey of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The InChIKey is DNFKKTSSRDIMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF4N5O/c1-25-14(16(19,20)21)5-13(24-25)15(27)23-11-6-22-26(8-11)7-9-2-3-10(18)4-12(9)17/h2-6,8H,7H2,1H3,(H,23,27).
What are the key properties of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide has a molecular weight of 401.75 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19267705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).