3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide

C20H23ClFN5O — CID 46970779

IUPAC3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide
SMILESCc1nn(C(C)CC(=O)NC(c2ccc(F)cc2)c2nccn2C)c(C)c1Cl
InChIInChI=1S/C20H23ClFN5O/c1-12(27-14(3)18(21)13(2)25-27)11-17(28)24-19(20-23-9-10-26(20)4)15-5-7-16(22)8-6-15/h5-10,12,19H,11H2,1-4H3,(H,24,28)
InChIKeyBGHQKGUKYXENTN-UHFFFAOYSA-N
MW403.89 g/mol
LogP3.88
Rot. Bonds6

About 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide

3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide (PubChem CID 46970779) has the molecular formula C20H23ClFN5O and a molecular weight of 403.89 g/mol. Its IUPAC name is 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide.

Molecular Properties

Compound Name3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide
PubChem CID46970779
Molecular FormulaC20H23ClFN5O
Molecular Weight403.89 g/mol
Exact Mass403.16
IUPAC Name3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide
SMILESCc1nn(C(C)CC(=O)NC(c2ccc(F)cc2)c2nccn2C)c(C)c1Cl
InChIInChI=1S/C20H23ClFN5O/c1-12(27-14(3)18(21)13(2)25-27)11-17(28)24-19(20-23-9-10-26(20)4)15-5-7-16(22)8-6-15/h5-10,12,19H,11H2,1-4H3,(H,24,28)
InChIKeyBGHQKGUKYXENTN-UHFFFAOYSA-N
XLogP3.88
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide?
The IUPAC name of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide (CID 46970779) is 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide.
What is the SMILES notation for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide?
The canonical SMILES for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide is Cc1nn(C(C)CC(=O)NC(c2ccc(F)cc2)c2nccn2C)c(C)c1Cl.
What is the InChIKey of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide?
The InChIKey is BGHQKGUKYXENTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN5O/c1-12(27-14(3)18(21)13(2)25-27)11-17(28)24-19(20-23-9-10-26(20)4)15-5-7-16(22)8-6-15/h5-10,12,19H,11H2,1-4H3,(H,24,28).
What are the key properties of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide?
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide has a molecular weight of 403.89 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide is sourced from PubChem (CID 46970779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).