4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide

C21H23ClN6O — CID 46884779

IUPAC4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide
SMILESCN(C)C(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1
InChIInChI=1S/C21H23ClN6O/c1-27(2)21(29)28-11-8-15(9-12-28)20-18(17-7-10-23-13-24-17)19(25-26-20)14-3-5-16(22)6-4-14/h3-7,10,13,15H,8-9,11-12H2,1-2H3,(H,25,26)
InChIKeyAAZAJVOLEKFYBH-UHFFFAOYSA-N
MW410.91 g/mol
LogP4.05
Rot. Bonds3

About 4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide

4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide (PubChem CID 46884779) has the molecular formula C21H23ClN6O and a molecular weight of 410.91 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide
PubChem CID46884779
Molecular FormulaC21H23ClN6O
Molecular Weight410.91 g/mol
Exact Mass410.16
IUPAC Name4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide
SMILESCN(C)C(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1
InChIInChI=1S/C21H23ClN6O/c1-27(2)21(29)28-11-8-15(9-12-28)20-18(17-7-10-23-13-24-17)19(25-26-20)14-3-5-16(22)6-4-14/h3-7,10,13,15H,8-9,11-12H2,1-2H3,(H,25,26)
InChIKeyAAZAJVOLEKFYBH-UHFFFAOYSA-N
XLogP4.05
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide?
The IUPAC name of 4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide (CID 46884779) is 4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide?
The canonical SMILES for 4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide is CN(C)C(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1.
What is the InChIKey of 4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide?
The InChIKey is AAZAJVOLEKFYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O/c1-27(2)21(29)28-11-8-15(9-12-28)20-18(17-7-10-23-13-24-17)19(25-26-20)14-3-5-16(22)6-4-14/h3-7,10,13,15H,8-9,11-12H2,1-2H3,(H,25,26).
What are the key properties of 4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide?
4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide has a molecular weight of 410.91 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide is sourced from PubChem (CID 46884779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).