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

C22H18Cl2FN5O2 — CID 19345682

IUPACN-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide
SMILESCc1cc(NC(=O)c2ccnn2COc2ccc(Cl)cc2)nn1Cc1ccc(F)cc1Cl
InChIInChI=1S/C22H18Cl2FN5O2/c1-14-10-21(28-29(14)12-15-2-5-17(25)11-19(15)24)27-22(31)20-8-9-26-30(20)13-32-18-6-3-16(23)4-7-18/h2-11H,12-13H2,1H3,(H,27,28,31)
InChIKeyVQMOQMBUMBAKSU-UHFFFAOYSA-N
MW474.32 g/mol
LogP5.17
Rot. Bonds7

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

N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19345682) has the molecular formula C22H18Cl2FN5O2 and a molecular weight of 474.32 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide
PubChem CID19345682
Molecular FormulaC22H18Cl2FN5O2
Molecular Weight474.32 g/mol
Exact Mass473.08
IUPAC NameN-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide
SMILESCc1cc(NC(=O)c2ccnn2COc2ccc(Cl)cc2)nn1Cc1ccc(F)cc1Cl
InChIInChI=1S/C22H18Cl2FN5O2/c1-14-10-21(28-29(14)12-15-2-5-17(25)11-19(15)24)27-22(31)20-8-9-26-30(20)13-32-18-6-3-16(23)4-7-18/h2-11H,12-13H2,1H3,(H,27,28,31)
InChIKeyVQMOQMBUMBAKSU-UHFFFAOYSA-N
XLogP5.17
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.32
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-chlorophenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]pyrazole-3-carboxamide
CID 19284118
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19507480
N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(4-chlorophenoxy)methyl]furan-2-carboxamide
CID 19345522
N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide
CID 19345533
N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(4-fluorophenoxy)methyl]benzamide
CID 19345604
1-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrazole-3-carboxamide
CID 19345685
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-ethoxybenzamide
CID 19337140
N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide
CID 19345665
N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[(4-ethylphenoxy)methyl]benzamide
CID 19345492
N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide
CID 19345599
5-[[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19494392
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-methoxybenzamide
CID 19337185

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide (CID 19345682) is N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide is Cc1cc(NC(=O)c2ccnn2COc2ccc(Cl)cc2)nn1Cc1ccc(F)cc1Cl.
What is the InChIKey of N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide?
The InChIKey is VQMOQMBUMBAKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2FN5O2/c1-14-10-21(28-29(14)12-15-2-5-17(25)11-19(15)24)27-22(31)20-8-9-26-30(20)13-32-18-6-3-16(23)4-7-18/h2-11H,12-13H2,1H3,(H,27,28,31).
What are the key properties of N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide?
N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 474.32 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19345682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).