2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide

C21H21Cl2F2N5O — CID 19411892

IUPAC2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
SMILESCc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)Cn1nc(C(F)F)cc1C1CC1
InChIInChI=1S/C21H21Cl2F2N5O/c1-11-20(12(2)29(27-11)9-13-3-6-15(22)16(23)7-13)26-19(31)10-30-18(14-4-5-14)8-17(28-30)21(24)25/h3,6-8,14,21H,4-5,9-10H2,1-2H3,(H,26,31)
InChIKeyZGKTZWOQYIZRCF-UHFFFAOYSA-N
MW468.34 g/mol
LogP5.51
Rot. Bonds7

About 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide

2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide (PubChem CID 19411892) has the molecular formula C21H21Cl2F2N5O and a molecular weight of 468.34 g/mol. Its IUPAC name is 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide.

Molecular Properties

Compound Name2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
PubChem CID19411892
Molecular FormulaC21H21Cl2F2N5O
Molecular Weight468.34 g/mol
Exact Mass467.11
IUPAC Name2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
SMILESCc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)Cn1nc(C(F)F)cc1C1CC1
InChIInChI=1S/C21H21Cl2F2N5O/c1-11-20(12(2)29(27-11)9-13-3-6-15(22)16(23)7-13)26-19(31)10-30-18(14-4-5-14)8-17(28-30)21(24)25/h3,6-8,14,21H,4-5,9-10H2,1-2H3,(H,26,31)
InChIKeyZGKTZWOQYIZRCF-UHFFFAOYSA-N
XLogP5.51
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.34
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide?
The IUPAC name of 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide (CID 19411892) is 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide.
What is the SMILES notation for 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide?
The canonical SMILES for 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide is Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)Cn1nc(C(F)F)cc1C1CC1.
What is the InChIKey of 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide?
The InChIKey is ZGKTZWOQYIZRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2F2N5O/c1-11-20(12(2)29(27-11)9-13-3-6-15(22)16(23)7-13)26-19(31)10-30-18(14-4-5-14)8-17(28-30)21(24)25/h3,6-8,14,21H,4-5,9-10H2,1-2H3,(H,26,31).
What are the key properties of 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide?
2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide has a molecular weight of 468.34 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide is sourced from PubChem (CID 19411892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).