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

C21H17ClFN5O2 — CID 19271258

IUPACN-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide
SMILESO=C(Nc1nn(Cc2ccccc2F)cc1Cl)c1ccn(COc2ccccc2)n1
InChIInChI=1S/C21H17ClFN5O2/c22-17-13-28(12-15-6-4-5-9-18(15)23)26-20(17)24-21(29)19-10-11-27(25-19)14-30-16-7-2-1-3-8-16/h1-11,13H,12,14H2,(H,24,26,29)
InChIKeyVVFTWZNJTUEMHB-UHFFFAOYSA-N
MW425.85 g/mol
LogP4.21
Rot. Bonds7

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

N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide (PubChem CID 19271258) has the molecular formula C21H17ClFN5O2 and a molecular weight of 425.85 g/mol. Its IUPAC name is N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide
PubChem CID19271258
Molecular FormulaC21H17ClFN5O2
Molecular Weight425.85 g/mol
Exact Mass425.11
IUPAC NameN-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide
SMILESO=C(Nc1nn(Cc2ccccc2F)cc1Cl)c1ccn(COc2ccccc2)n1
InChIInChI=1S/C21H17ClFN5O2/c22-17-13-28(12-15-6-4-5-9-18(15)23)26-20(17)24-21(29)19-10-11-27(25-19)14-30-16-7-2-1-3-8-16/h1-11,13H,12,14H2,(H,24,26,29)
InChIKeyVVFTWZNJTUEMHB-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

N-(1-benzyl-4-chloropyrazol-3-yl)-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19271177
N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19271176
N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2,4-difluorophenoxy)methyl]pyrazole-3-carboxamide
CID 19280091
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
CID 19287693
N-(1-benzyl-4-chloropyrazol-3-yl)-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
CID 19273496
N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19280303
N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19276566
N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxamide
CID 19268777
1-[(4-bromophenoxy)methyl]-N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19272410
N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-[(2-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19265237
1-[(4-bromophenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19286005
3-[3-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506598

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide (CID 19271258) is N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide is O=C(Nc1nn(Cc2ccccc2F)cc1Cl)c1ccn(COc2ccccc2)n1.
What is the InChIKey of N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide?
The InChIKey is VVFTWZNJTUEMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5O2/c22-17-13-28(12-15-6-4-5-9-18(15)23)26-20(17)24-21(29)19-10-11-27(25-19)14-30-16-7-2-1-3-8-16/h1-11,13H,12,14H2,(H,24,26,29).
What are the key properties of N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide?
N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-(phenoxymethyl)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 N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19271258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).