3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide

C22H22Cl2F3N5O — CID 19411881

IUPAC3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
SMILESCc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)CCn1nc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C22H22Cl2F3N5O/c1-12-21(13(2)32(29-12)11-14-3-6-16(23)17(24)9-14)28-20(33)7-8-31-18(15-4-5-15)10-19(30-31)22(25,26)27/h3,6,9-10,15H,4-5,7-8,11H2,1-2H3,(H,28,33)
InChIKeyYVKUTFZRCFMMRN-UHFFFAOYSA-N
MW500.35 g/mol
LogP5.98
Rot. Bonds7

About 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide

3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide (PubChem CID 19411881) has the molecular formula C22H22Cl2F3N5O and a molecular weight of 500.35 g/mol. Its IUPAC name is 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide.

Molecular Properties

Compound Name3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
PubChem CID19411881
Molecular FormulaC22H22Cl2F3N5O
Molecular Weight500.35 g/mol
Exact Mass499.12
IUPAC Name3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
SMILESCc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)CCn1nc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C22H22Cl2F3N5O/c1-12-21(13(2)32(29-12)11-14-3-6-16(23)17(24)9-14)28-20(33)7-8-31-18(15-4-5-15)10-19(30-31)22(25,26)27/h3,6,9-10,15H,4-5,7-8,11H2,1-2H3,(H,28,33)
InChIKeyYVKUTFZRCFMMRN-UHFFFAOYSA-N
XLogP5.98
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.35
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide?
The IUPAC name of 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide (CID 19411881) is 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide.
What is the SMILES notation for 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide?
The canonical SMILES for 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide is Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)CCn1nc(C(F)(F)F)cc1C1CC1.
What is the InChIKey of 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide?
The InChIKey is YVKUTFZRCFMMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2F3N5O/c1-12-21(13(2)32(29-12)11-14-3-6-16(23)17(24)9-14)28-20(33)7-8-31-18(15-4-5-15)10-19(30-31)22(25,26)27/h3,6,9-10,15H,4-5,7-8,11H2,1-2H3,(H,28,33).
What are the key properties of 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide?
3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide has a molecular weight of 500.35 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide is sourced from PubChem (CID 19411881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).