1-[(3-chloro-4-fluorophenoxy)methyl]-N-[3-(pyrazol-1-ylmethyl)phenyl]pyrazole-3-carboxamide

C21H17ClFN5O2 — CID 19268745

IUPAC1-[(3-chloro-4-fluorophenoxy)methyl]-N-[3-(pyrazol-1-ylmethyl)phenyl]pyrazole-3-carboxamide
SMILESO=C(Nc1cccc(Cn2cccn2)c1)c1ccn(COc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C21H17ClFN5O2/c22-18-12-17(5-6-19(18)23)30-14-28-10-7-20(26-28)21(29)25-16-4-1-3-15(11-16)13-27-9-2-8-24-27/h1-12H,13-14H2,(H,25,29)
InChIKeyJTFXDMNNHZPYOL-UHFFFAOYSA-N
MW425.85 g/mol
LogP4.21
Rot. Bonds7

About 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[3-(pyrazol-1-ylmethyl)phenyl]pyrazole-3-carboxamide

1-[(3-chloro-4-fluorophenoxy)methyl]-N-[3-(pyrazol-1-ylmethyl)phenyl]pyrazole-3-carboxamide (PubChem CID 19268745) has the molecular formula C21H17ClFN5O2 and a molecular weight of 425.85 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[3-(pyrazol-1-ylmethyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenoxy)methyl]-N-[3-(pyrazol-1-ylmethyl)phenyl]pyrazole-3-carboxamide
PubChem CID19268745
Molecular FormulaC21H17ClFN5O2
Molecular Weight425.85 g/mol
Exact Mass425.11
IUPAC Name1-[(3-chloro-4-fluorophenoxy)methyl]-N-[3-(pyrazol-1-ylmethyl)phenyl]pyrazole-3-carboxamide
SMILESO=C(Nc1cccc(Cn2cccn2)c1)c1ccn(COc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C21H17ClFN5O2/c22-18-12-17(5-6-19(18)23)30-14-28-10-7-20(26-28)21(29)25-16-4-1-3-15(11-16)13-27-9-2-8-24-27/h1-12H,13-14H2,(H,25,29)
InChIKeyJTFXDMNNHZPYOL-UHFFFAOYSA-N
XLogP4.21
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.85
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19268791
1-[(3-chloro-4-fluorophenoxy)methyl]-N-pyridin-3-ylpyrazole-3-carboxamide
CID 4774955
1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19268818
1-[(2-chloro-5-methylphenoxy)methyl]-N-[3-(pyrazol-1-ylmethyl)phenyl]pyrazole-3-carboxamide
CID 19275649
1-[(3-chloro-4-fluorophenoxy)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide
CID 19268893
1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19268794
1-[(3-chloro-4-fluorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide
CID 19268693
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19280268
1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxylic acid
CID 7017307
1-(difluoromethyl)-N-[3-(pyrazol-1-ylmethyl)phenyl]pyrazole-3-carboxamide
CID 19268564
1-[(3-chloro-4-fluorophenoxy)methyl]-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19268820
1-[(3-chloro-4-fluorophenoxy)methyl]-N-(1-methylbenzimidazol-2-yl)pyrazole-3-carboxamide
CID 19272608

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[3-(pyrazol-1-ylmethyl)phenyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[3-(pyrazol-1-ylmethyl)phenyl]pyrazole-3-carboxamide (CID 19268745) is 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[3-(pyrazol-1-ylmethyl)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[3-(pyrazol-1-ylmethyl)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[3-(pyrazol-1-ylmethyl)phenyl]pyrazole-3-carboxamide is O=C(Nc1cccc(Cn2cccn2)c1)c1ccn(COc2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[3-(pyrazol-1-ylmethyl)phenyl]pyrazole-3-carboxamide?
The InChIKey is JTFXDMNNHZPYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5O2/c22-18-12-17(5-6-19(18)23)30-14-28-10-7-20(26-28)21(29)25-16-4-1-3-15(11-16)13-27-9-2-8-24-27/h1-12H,13-14H2,(H,25,29).
What are the key properties of 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[3-(pyrazol-1-ylmethyl)phenyl]pyrazole-3-carboxamide?
1-[(3-chloro-4-fluorophenoxy)methyl]-N-[3-(pyrazol-1-ylmethyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 425.85 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[3-(pyrazol-1-ylmethyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19268745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).