3-[3-(4-chlorophenyl)propanoylamino]-N,N-dimethyl-5-pyridin-4-yl-1H-pyrazole-4-carboxamide

C20H20ClN5O2 — CID 166581204

IUPAC3-[3-(4-chlorophenyl)propanoylamino]-N,N-dimethyl-5-pyridin-4-yl-1H-pyrazole-4-carboxamide
SMILESCN(C)C(=O)c1c(NC(=O)CCc2ccc(Cl)cc2)n[nH]c1-c1ccncc1
InChIInChI=1S/C20H20ClN5O2/c1-26(2)20(28)17-18(14-9-11-22-12-10-14)24-25-19(17)23-16(27)8-5-13-3-6-15(21)7-4-13/h3-4,6-7,9-12H,5,8H2,1-2H3,(H2,23,24,25,27)
InChIKeyXBLKKQVBUFRVAO-UHFFFAOYSA-N
MW397.87 g/mol
LogP3.40
Rot. Bonds6

About 3-[3-(4-chlorophenyl)propanoylamino]-N,N-dimethyl-5-pyridin-4-yl-1H-pyrazole-4-carboxamide

3-[3-(4-chlorophenyl)propanoylamino]-N,N-dimethyl-5-pyridin-4-yl-1H-pyrazole-4-carboxamide (PubChem CID 166581204) has the molecular formula C20H20ClN5O2 and a molecular weight of 397.87 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)propanoylamino]-N,N-dimethyl-5-pyridin-4-yl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)propanoylamino]-N,N-dimethyl-5-pyridin-4-yl-1H-pyrazole-4-carboxamide
PubChem CID166581204
Molecular FormulaC20H20ClN5O2
Molecular Weight397.87 g/mol
Exact Mass397.13
IUPAC Name3-[3-(4-chlorophenyl)propanoylamino]-N,N-dimethyl-5-pyridin-4-yl-1H-pyrazole-4-carboxamide
SMILESCN(C)C(=O)c1c(NC(=O)CCc2ccc(Cl)cc2)n[nH]c1-c1ccncc1
InChIInChI=1S/C20H20ClN5O2/c1-26(2)20(28)17-18(14-9-11-22-12-10-14)24-25-19(17)23-16(27)8-5-13-3-6-15(21)7-4-13/h3-4,6-7,9-12H,5,8H2,1-2H3,(H2,23,24,25,27)
InChIKeyXBLKKQVBUFRVAO-UHFFFAOYSA-N
XLogP3.40
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenyl)propanoylamino]-N,N-dimethyl-5-pyridin-4-yl-1H-pyrazole-4-carboxamide?
The IUPAC name of 3-[3-(4-chlorophenyl)propanoylamino]-N,N-dimethyl-5-pyridin-4-yl-1H-pyrazole-4-carboxamide (CID 166581204) is 3-[3-(4-chlorophenyl)propanoylamino]-N,N-dimethyl-5-pyridin-4-yl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 3-[3-(4-chlorophenyl)propanoylamino]-N,N-dimethyl-5-pyridin-4-yl-1H-pyrazole-4-carboxamide?
The canonical SMILES for 3-[3-(4-chlorophenyl)propanoylamino]-N,N-dimethyl-5-pyridin-4-yl-1H-pyrazole-4-carboxamide is CN(C)C(=O)c1c(NC(=O)CCc2ccc(Cl)cc2)n[nH]c1-c1ccncc1.
What is the InChIKey of 3-[3-(4-chlorophenyl)propanoylamino]-N,N-dimethyl-5-pyridin-4-yl-1H-pyrazole-4-carboxamide?
The InChIKey is XBLKKQVBUFRVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2/c1-26(2)20(28)17-18(14-9-11-22-12-10-14)24-25-19(17)23-16(27)8-5-13-3-6-15(21)7-4-13/h3-4,6-7,9-12H,5,8H2,1-2H3,(H2,23,24,25,27).
What are the key properties of 3-[3-(4-chlorophenyl)propanoylamino]-N,N-dimethyl-5-pyridin-4-yl-1H-pyrazole-4-carboxamide?
3-[3-(4-chlorophenyl)propanoylamino]-N,N-dimethyl-5-pyridin-4-yl-1H-pyrazole-4-carboxamide has a molecular weight of 397.87 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenyl)propanoylamino]-N,N-dimethyl-5-pyridin-4-yl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 166581204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).