2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]butanamide

C19H18ClF4N5O — CID 19549537

IUPAC2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]butanamide
SMILESCCC(C(=O)Nc1cnn(Cc2c(F)cc(F)c(F)c2F)c1)n1nc(C)c(Cl)c1C
InChIInChI=1S/C19H18ClF4N5O/c1-4-15(29-10(3)16(20)9(2)27-29)19(30)26-11-6-25-28(7-11)8-12-13(21)5-14(22)18(24)17(12)23/h5-7,15H,4,8H2,1-3H3,(H,26,30)
InChIKeyJCFYCGMINJBEFD-UHFFFAOYSA-N
MW443.83 g/mol
LogP4.54
Rot. Bonds6

About 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]butanamide

2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]butanamide (PubChem CID 19549537) has the molecular formula C19H18ClF4N5O and a molecular weight of 443.83 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]butanamide.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]butanamide
PubChem CID19549537
Molecular FormulaC19H18ClF4N5O
Molecular Weight443.83 g/mol
Exact Mass443.11
IUPAC Name2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]butanamide
SMILESCCC(C(=O)Nc1cnn(Cc2c(F)cc(F)c(F)c2F)c1)n1nc(C)c(Cl)c1C
InChIInChI=1S/C19H18ClF4N5O/c1-4-15(29-10(3)16(20)9(2)27-29)19(30)26-11-6-25-28(7-11)8-12-13(21)5-14(22)18(24)17(12)23/h5-7,15H,4,8H2,1-3H3,(H,26,30)
InChIKeyJCFYCGMINJBEFD-UHFFFAOYSA-N
XLogP4.54
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.83
LogP ≤ 54.54
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

4-chloro-1,3-dimethyl-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]pyrazole-5-carboxamide
CID 19476990
2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]acetamide
CID 19517511
N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)butanamide
CID 19549560
N-(4-acetamidophenyl)-2-(4-chloro-3,5-dimethylpyrazol-1-yl)butanamide
CID 19549421
3-(4-iodo-5-methylpyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19552086
N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)butanamide
CID 19549566
3-(4-chloropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19539553
2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19568287
2,5-dimethyl-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19407997
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19395697
1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19343662
3-(3-methyl-4-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19539860

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]butanamide?
The IUPAC name of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]butanamide (CID 19549537) is 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]butanamide.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]butanamide?
The canonical SMILES for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]butanamide is CCC(C(=O)Nc1cnn(Cc2c(F)cc(F)c(F)c2F)c1)n1nc(C)c(Cl)c1C.
What is the InChIKey of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]butanamide?
The InChIKey is JCFYCGMINJBEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF4N5O/c1-4-15(29-10(3)16(20)9(2)27-29)19(30)26-11-6-25-28(7-11)8-12-13(21)5-14(22)18(24)17(12)23/h5-7,15H,4,8H2,1-3H3,(H,26,30).
What are the key properties of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]butanamide?
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]butanamide has a molecular weight of 443.83 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]butanamide is sourced from PubChem (CID 19549537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).