N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide

C14H22Cl2N4O3S — CID 17022725

IUPACN-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCc1nn(CCCNC(=O)C2CCN(S(C)(=O)=O)CC2)c(Cl)c1Cl
InChIInChI=1S/C14H22Cl2N4O3S/c1-10-12(15)13(16)20(18-10)7-3-6-17-14(21)11-4-8-19(9-5-11)24(2,22)23/h11H,3-9H2,1-2H3,(H,17,21)
InChIKeyNUBLDPBRKPVFHS-UHFFFAOYSA-N
MW397.33 g/mol
LogP1.68
Rot. Bonds6

About N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide

N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 17022725) has the molecular formula C14H22Cl2N4O3S and a molecular weight of 397.33 g/mol. Its IUPAC name is N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide
PubChem CID17022725
Molecular FormulaC14H22Cl2N4O3S
Molecular Weight397.33 g/mol
Exact Mass396.08
IUPAC NameN-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCc1nn(CCCNC(=O)C2CCN(S(C)(=O)=O)CC2)c(Cl)c1Cl
InChIInChI=1S/C14H22Cl2N4O3S/c1-10-12(15)13(16)20(18-10)7-3-6-17-14(21)11-4-8-19(9-5-11)24(2,22)23/h11H,3-9H2,1-2H3,(H,17,21)
InChIKeyNUBLDPBRKPVFHS-UHFFFAOYSA-N
XLogP1.68
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.33
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-chloro-3-methyl-1H-pyrazol-1-yl)propyl]-1-(methylsulfonyl)-4-piperidinecarboxamide
CID 19584299
N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 19326173
5-chloro-1,3-dimethyl-N-(1-methylsulfonylpiperidin-4-yl)pyrazole-4-carboxamide
CID 45808896
9-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4,9-triazaspiro[5.5]undecan-5-one
CID 56744470
N-[3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-(methylsulfonyl)-4-piperidinecarboxamide
CID 17022812
1-methylsulfonyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine-4-carboxamide
CID 19282390
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 19296919
N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 19322950
N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-2-ethylbutanamide
CID 19332011
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 19333043
1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-4-carboxamide
CID 55987005
8-(5-Chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[4.5]decan-3-one
CID 56705404

Frequently Asked Questions

What is the IUPAC name of N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide (CID 17022725) is N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide is Cc1nn(CCCNC(=O)C2CCN(S(C)(=O)=O)CC2)c(Cl)c1Cl.
What is the InChIKey of N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is NUBLDPBRKPVFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22Cl2N4O3S/c1-10-12(15)13(16)20(18-10)7-3-6-17-14(21)11-4-8-19(9-5-11)24(2,22)23/h11H,3-9H2,1-2H3,(H,17,21).
What are the key properties of N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide?
N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 397.33 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 17022725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).