N-[2-(3,4-dichlorophenyl)-4,5-dimethylpyrazol-3-yl]-4-(hydroxymethyl)piperidine-1-carboxamide

C18H22Cl2N4O2 — CID 126786070

IUPACN-[2-(3,4-dichlorophenyl)-4,5-dimethylpyrazol-3-yl]-4-(hydroxymethyl)piperidine-1-carboxamide
SMILESCc1nn(-c2ccc(Cl)c(Cl)c2)c(NC(=O)N2CCC(CO)CC2)c1C
InChIInChI=1S/C18H22Cl2N4O2/c1-11-12(2)22-24(14-3-4-15(19)16(20)9-14)17(11)21-18(26)23-7-5-13(10-25)6-8-23/h3-4,9,13,25H,5-8,10H2,1-2H3,(H,21,26)
InChIKeyHEJSPCFXBJLDBX-UHFFFAOYSA-N
MW397.31 g/mol
LogP4.03
Rot. Bonds3

About N-[2-(3,4-dichlorophenyl)-4,5-dimethylpyrazol-3-yl]-4-(hydroxymethyl)piperidine-1-carboxamide

N-[2-(3,4-dichlorophenyl)-4,5-dimethylpyrazol-3-yl]-4-(hydroxymethyl)piperidine-1-carboxamide (PubChem CID 126786070) has the molecular formula C18H22Cl2N4O2 and a molecular weight of 397.31 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-4,5-dimethylpyrazol-3-yl]-4-(hydroxymethyl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)-4,5-dimethylpyrazol-3-yl]-4-(hydroxymethyl)piperidine-1-carboxamide
PubChem CID126786070
Molecular FormulaC18H22Cl2N4O2
Molecular Weight397.31 g/mol
Exact Mass396.11
IUPAC NameN-[2-(3,4-dichlorophenyl)-4,5-dimethylpyrazol-3-yl]-4-(hydroxymethyl)piperidine-1-carboxamide
SMILESCc1nn(-c2ccc(Cl)c(Cl)c2)c(NC(=O)N2CCC(CO)CC2)c1C
InChIInChI=1S/C18H22Cl2N4O2/c1-11-12(2)22-24(14-3-4-15(19)16(20)9-14)17(11)21-18(26)23-7-5-13(10-25)6-8-23/h3-4,9,13,25H,5-8,10H2,1-2H3,(H,21,26)
InChIKeyHEJSPCFXBJLDBX-UHFFFAOYSA-N
XLogP4.03
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(N1-(2-Hydroxyethyl)-3-tert-butyl-5-pyrazolyl)-N'-(2,3-dichlorophenyl)urea
CID 9820742
N-[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]-3-hydroxypiperidine-1-carboxamide
CID 84597471
N-[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 84597850
1-(3,4-Dichlorophenyl)-3-(3-methoxypropyl)-3-{[3-methyl-5-(4-methylpiperazin-1-YL)-1-phenyl-1H-pyrazol-4-YL]methyl}urea
CID 46080499
3-(3,4-Dichlorophenyl)-1-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propan-2-ylurea
CID 46080816
rac-(3S,4S)-N-[1-(2-chlorobenzyl)-3-methyl-1H-pyrazol-5-yl]-3,4-dihydroxypiperidine-1-carboxamide
CID 118791693
3-(3,4-Dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propan-2-ylurea
CID 42876685
3-(3,4-Dichlorophenyl)-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-(2-methylpropyl)urea
CID 42877820
3-(3,4-Dichlorophenyl)-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propylurea
CID 42877824
3-(3,4-Dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propylurea
CID 42877830
1-Cyclopropyl-3-(3,4-dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]urea
CID 42877837
N-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-4-(hydroxymethyl)piperidine-1-carboxamide
CID 109992971

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)-4,5-dimethylpyrazol-3-yl]-4-(hydroxymethyl)piperidine-1-carboxamide?
The IUPAC name of N-[2-(3,4-dichlorophenyl)-4,5-dimethylpyrazol-3-yl]-4-(hydroxymethyl)piperidine-1-carboxamide (CID 126786070) is N-[2-(3,4-dichlorophenyl)-4,5-dimethylpyrazol-3-yl]-4-(hydroxymethyl)piperidine-1-carboxamide.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-4,5-dimethylpyrazol-3-yl]-4-(hydroxymethyl)piperidine-1-carboxamide?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)-4,5-dimethylpyrazol-3-yl]-4-(hydroxymethyl)piperidine-1-carboxamide is Cc1nn(-c2ccc(Cl)c(Cl)c2)c(NC(=O)N2CCC(CO)CC2)c1C.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)-4,5-dimethylpyrazol-3-yl]-4-(hydroxymethyl)piperidine-1-carboxamide?
The InChIKey is HEJSPCFXBJLDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N4O2/c1-11-12(2)22-24(14-3-4-15(19)16(20)9-14)17(11)21-18(26)23-7-5-13(10-25)6-8-23/h3-4,9,13,25H,5-8,10H2,1-2H3,(H,21,26).
What are the key properties of N-[2-(3,4-dichlorophenyl)-4,5-dimethylpyrazol-3-yl]-4-(hydroxymethyl)piperidine-1-carboxamide?
N-[2-(3,4-dichlorophenyl)-4,5-dimethylpyrazol-3-yl]-4-(hydroxymethyl)piperidine-1-carboxamide has a molecular weight of 397.31 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenyl)-4,5-dimethylpyrazol-3-yl]-4-(hydroxymethyl)piperidine-1-carboxamide is sourced from PubChem (CID 126786070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).