4-chloro-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methylpyrazole-5-carboxamide

C17H17ClFN5O — CID 998691

IUPAC4-chloro-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methylpyrazole-5-carboxamide
SMILESCc1nn(Cc2cccc(F)c2)c(C)c1NC(=O)c1c(Cl)cnn1C
InChIInChI=1S/C17H17ClFN5O/c1-10-15(21-17(25)16-14(18)8-20-23(16)3)11(2)24(22-10)9-12-5-4-6-13(19)7-12/h4-8H,9H2,1-3H3,(H,21,25)
InChIKeyMDCPGKHXJGHCFD-UHFFFAOYSA-N
MW361.81 g/mol
LogP3.33
Rot. Bonds4

About 4-chloro-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methylpyrazole-5-carboxamide

4-chloro-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methylpyrazole-5-carboxamide (PubChem CID 998691) has the molecular formula C17H17ClFN5O and a molecular weight of 361.81 g/mol. Its IUPAC name is 4-chloro-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methylpyrazole-5-carboxamide
PubChem CID998691
Molecular FormulaC17H17ClFN5O
Molecular Weight361.81 g/mol
Exact Mass361.11
IUPAC Name4-chloro-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methylpyrazole-5-carboxamide
SMILESCc1nn(Cc2cccc(F)c2)c(C)c1NC(=O)c1c(Cl)cnn1C
InChIInChI=1S/C17H17ClFN5O/c1-10-15(21-17(25)16-14(18)8-20-23(16)3)11(2)24(22-10)9-12-5-4-6-13(19)7-12/h4-8H,9H2,1-3H3,(H,21,25)
InChIKeyMDCPGKHXJGHCFD-UHFFFAOYSA-N
XLogP3.33
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.81
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3,5-dimethyl-1-(2,3,4,5,6-pentafluorobenzyl)-1H-pyrazol-4-yl]-1-methyl-1H-pyrazole-5-carboxamide
CID 3299137
4-chloro-1-ethyl-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide
CID 1511737
N-(1-benzyl-3,5-dimethyl-1H-pyrazol-4-yl)-3-(1-ethyl-1H-pyrazol-4-yl)acrylamide
CID 844489
(E)-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide
CID 1001224
4-chloro-1-methyl-N-[1-[(4-methylphenyl)methyl]-3-pyrazolyl]-3-pyrazolecarboxamide
CID 1223565
4-chloro-N-[1-(4-fluorobenzyl)-1H-pyrazol-4-yl]-1-methyl-1H-pyrazole-3-carboxamide
CID 1223574
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-dimethylpyrazole-4-carboxamide
CID 1226263
4-chloro-N-[1-(2,4-dichlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-1-methyl-1H-pyrazole-3-carboxamide
CID 2166917
4-chloro-1-ethyl-N-(1-phenylethyl)-1H-pyrazole-5-carboxamide
CID 2941510
4-chloro-1-methyl-N-[1-(2-methylbenzyl)-1H-pyrazol-4-yl]-1H-pyrazole-3-carboxamide
CID 3421069
4-chloro-N-[3,5-dimethyl-1-(2,3,4,5,6-pentafluorobenzyl)-1H-pyrazol-4-yl]-1-ethyl-1H-pyrazole-3-carboxamide
CID 4058397
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methylpyrazole-3-carboxamide
CID 4394883

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methylpyrazole-5-carboxamide (CID 998691) is 4-chloro-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methylpyrazole-5-carboxamide is Cc1nn(Cc2cccc(F)c2)c(C)c1NC(=O)c1c(Cl)cnn1C.
What is the InChIKey of 4-chloro-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methylpyrazole-5-carboxamide?
The InChIKey is MDCPGKHXJGHCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN5O/c1-10-15(21-17(25)16-14(18)8-20-23(16)3)11(2)24(22-10)9-12-5-4-6-13(19)7-12/h4-8H,9H2,1-3H3,(H,21,25).
What are the key properties of 4-chloro-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methylpyrazole-5-carboxamide?
4-chloro-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methylpyrazole-5-carboxamide has a molecular weight of 361.81 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 998691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).