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

C18H15ClFN7O — CID 19264643

IUPACN-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-1-(pyrazol-1-ylmethyl)pyrazole-3-carboxamide
SMILESO=C(Nc1nn(Cc2cccc(F)c2)cc1Cl)c1ccn(Cn2cccn2)n1
InChIInChI=1S/C18H15ClFN7O/c19-15-11-27(10-13-3-1-4-14(20)9-13)24-17(15)22-18(28)16-5-8-26(23-16)12-25-7-2-6-21-25/h1-9,11H,10,12H2,(H,22,24,28)
InChIKeyMPJPAWAFVHNZAO-UHFFFAOYSA-N
MW399.82 g/mol
LogP2.88
Rot. Bonds6

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

N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-1-(pyrazol-1-ylmethyl)pyrazole-3-carboxamide (PubChem CID 19264643) has the molecular formula C18H15ClFN7O and a molecular weight of 399.82 g/mol. Its IUPAC name is N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-1-(pyrazol-1-ylmethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-1-(pyrazol-1-ylmethyl)pyrazole-3-carboxamide
PubChem CID19264643
Molecular FormulaC18H15ClFN7O
Molecular Weight399.82 g/mol
Exact Mass399.10
IUPAC NameN-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-1-(pyrazol-1-ylmethyl)pyrazole-3-carboxamide
SMILESO=C(Nc1nn(Cc2cccc(F)c2)cc1Cl)c1ccn(Cn2cccn2)n1
InChIInChI=1S/C18H15ClFN7O/c19-15-11-27(10-13-3-1-4-14(20)9-13)24-17(15)22-18(28)16-5-8-26(23-16)12-25-7-2-6-21-25/h1-9,11H,10,12H2,(H,22,24,28)
InChIKeyMPJPAWAFVHNZAO-UHFFFAOYSA-N
XLogP2.88
TPSA82.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.82
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19401062
N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(pyrazol-1-ylmethyl)benzamide
CID 19398768
N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(pyrazol-1-ylmethyl)benzamide
CID 19405320
N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-4-methylbenzamide
CID 19402743
N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19276901
4-chloro-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide
CID 19475917
N-(1-benzyl-4-chloropyrazol-3-yl)-1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19271803
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-fluorobenzamide
CID 19409129
N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-ethylpyrazole-3-carboxamide
CID 19262280
1-ethyl-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19262297
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19271566
N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19263126

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-1-(pyrazol-1-ylmethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-1-(pyrazol-1-ylmethyl)pyrazole-3-carboxamide (CID 19264643) is N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-1-(pyrazol-1-ylmethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-1-(pyrazol-1-ylmethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-1-(pyrazol-1-ylmethyl)pyrazole-3-carboxamide is O=C(Nc1nn(Cc2cccc(F)c2)cc1Cl)c1ccn(Cn2cccn2)n1.
What is the InChIKey of N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-1-(pyrazol-1-ylmethyl)pyrazole-3-carboxamide?
The InChIKey is MPJPAWAFVHNZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN7O/c19-15-11-27(10-13-3-1-4-14(20)9-13)24-17(15)22-18(28)16-5-8-26(23-16)12-25-7-2-6-21-25/h1-9,11H,10,12H2,(H,22,24,28).
What are the key properties of N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-1-(pyrazol-1-ylmethyl)pyrazole-3-carboxamide?
N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-1-(pyrazol-1-ylmethyl)pyrazole-3-carboxamide has a molecular weight of 399.82 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-1-(pyrazol-1-ylmethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19264643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).