4-chloro-1,3-dimethyl-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]pyrazole-5-carboxamide

C16H12ClF4N5O — CID 19476990

IUPAC4-chloro-1,3-dimethyl-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]pyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)Nc2cnn(Cc3c(F)cc(F)c(F)c3F)c2)c1Cl
InChIInChI=1S/C16H12ClF4N5O/c1-7-12(17)15(25(2)24-7)16(27)23-8-4-22-26(5-8)6-9-10(18)3-11(19)14(21)13(9)20/h3-5H,6H2,1-2H3,(H,23,27)
InChIKeyUEWKUWZCABLGBL-UHFFFAOYSA-N
MW401.75 g/mol
LogP3.44
Rot. Bonds4

About 4-chloro-1,3-dimethyl-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]pyrazole-5-carboxamide

4-chloro-1,3-dimethyl-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]pyrazole-5-carboxamide (PubChem CID 19476990) has the molecular formula C16H12ClF4N5O and a molecular weight of 401.75 g/mol. Its IUPAC name is 4-chloro-1,3-dimethyl-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-1,3-dimethyl-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]pyrazole-5-carboxamide
PubChem CID19476990
Molecular FormulaC16H12ClF4N5O
Molecular Weight401.75 g/mol
Exact Mass401.07
IUPAC Name4-chloro-1,3-dimethyl-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]pyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)Nc2cnn(Cc3c(F)cc(F)c(F)c3F)c2)c1Cl
InChIInChI=1S/C16H12ClF4N5O/c1-7-12(17)15(25(2)24-7)16(27)23-8-4-22-26(5-8)6-9-10(18)3-11(19)14(21)13(9)20/h3-5H,6H2,1-2H3,(H,23,27)
InChIKeyUEWKUWZCABLGBL-UHFFFAOYSA-N
XLogP3.44
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.75
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-(4-chloropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19539553
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]butanamide
CID 19549537
3-(3-methyl-4-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19539860
2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]acetamide
CID 19517511
2,5-dimethyl-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19407997
4-chloro-1,3-dimethyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]pyrazole-5-carboxamide
CID 19476955
4-chloro-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-1,3-dimethylpyrazole-5-carboxamide
CID 19477039
4-chloro-1,3-dimethyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]pyrazole-5-carboxamide
CID 19477131
N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19440184
3-(4-iodo-5-methylpyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19552086
4-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19406404
3,4-dimethoxy-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19408001

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,3-dimethyl-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]pyrazole-5-carboxamide?
The IUPAC name of 4-chloro-1,3-dimethyl-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]pyrazole-5-carboxamide (CID 19476990) is 4-chloro-1,3-dimethyl-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]pyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-1,3-dimethyl-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]pyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-1,3-dimethyl-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]pyrazole-5-carboxamide is Cc1nn(C)c(C(=O)Nc2cnn(Cc3c(F)cc(F)c(F)c3F)c2)c1Cl.
What is the InChIKey of 4-chloro-1,3-dimethyl-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]pyrazole-5-carboxamide?
The InChIKey is UEWKUWZCABLGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF4N5O/c1-7-12(17)15(25(2)24-7)16(27)23-8-4-22-26(5-8)6-9-10(18)3-11(19)14(21)13(9)20/h3-5H,6H2,1-2H3,(H,23,27).
What are the key properties of 4-chloro-1,3-dimethyl-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]pyrazole-5-carboxamide?
4-chloro-1,3-dimethyl-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]pyrazole-5-carboxamide has a molecular weight of 401.75 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,3-dimethyl-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]pyrazole-5-carboxamide is sourced from PubChem (CID 19476990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).