1-[2-(4-chloro-3-methylphenoxy)propanoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide

C21H27ClN4O3 — CID 86882172

IUPAC1-[2-(4-chloro-3-methylphenoxy)propanoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide
SMILESCCn1cc(NC(=O)C2CCN(C(=O)C(C)Oc3ccc(Cl)c(C)c3)CC2)cn1
InChIInChI=1S/C21H27ClN4O3/c1-4-26-13-17(12-23-26)24-20(27)16-7-9-25(10-8-16)21(28)15(3)29-18-5-6-19(22)14(2)11-18/h5-6,11-13,15-16H,4,7-10H2,1-3H3,(H,24,27)
InChIKeyHIJYSMDXGPPYSU-UHFFFAOYSA-N
MW418.93 g/mol
LogP3.51
Rot. Bonds6

About 1-[2-(4-chloro-3-methylphenoxy)propanoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide

1-[2-(4-chloro-3-methylphenoxy)propanoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide (PubChem CID 86882172) has the molecular formula C21H27ClN4O3 and a molecular weight of 418.93 g/mol. Its IUPAC name is 1-[2-(4-chloro-3-methylphenoxy)propanoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(4-chloro-3-methylphenoxy)propanoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide
PubChem CID86882172
Molecular FormulaC21H27ClN4O3
Molecular Weight418.93 g/mol
Exact Mass418.18
IUPAC Name1-[2-(4-chloro-3-methylphenoxy)propanoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide
SMILESCCn1cc(NC(=O)C2CCN(C(=O)C(C)Oc3ccc(Cl)c(C)c3)CC2)cn1
InChIInChI=1S/C21H27ClN4O3/c1-4-26-13-17(12-23-26)24-20(27)16-7-9-25(10-8-16)21(28)15(3)29-18-5-6-19(22)14(2)11-18/h5-6,11-13,15-16H,4,7-10H2,1-3H3,(H,24,27)
InChIKeyHIJYSMDXGPPYSU-UHFFFAOYSA-N
XLogP3.51
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chloro-3-methylphenoxy)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 111434137
1-(5-chloroquinoline-8-carbonyl)-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide
CID 86882198
N-(1-ethylpyrazol-4-yl)-1-[[4-(hydroxymethyl)phenyl]methyl]piperidine-4-carboxamide
CID 110009386
1-(5-chloropyrimidin-2-yl)-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide
CID 71980297
N-(1-ethylpyrazol-4-yl)-1-[6-(4-methoxyphenyl)hexanoyl]piperidine-4-carboxamide
CID 86884569
N-(1-ethylpyrazol-4-yl)-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide
CID 47813826
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one;hydrochloride
CID 119486041
1-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide
CID 86973540
1-[2-(4-cyanophenoxy)propanoyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide
CID 51300270
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(3,4-dichlorophenoxy)propan-1-one
CID 55792554
1-[2-chloro-6-(dimethylamino)pyridine-4-carbonyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide
CID 86947532
1-[3-(3-bromophenoxy)propanoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide
CID 86973504

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloro-3-methylphenoxy)propanoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide?
The IUPAC name of 1-[2-(4-chloro-3-methylphenoxy)propanoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide (CID 86882172) is 1-[2-(4-chloro-3-methylphenoxy)propanoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(4-chloro-3-methylphenoxy)propanoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-[2-(4-chloro-3-methylphenoxy)propanoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide is CCn1cc(NC(=O)C2CCN(C(=O)C(C)Oc3ccc(Cl)c(C)c3)CC2)cn1.
What is the InChIKey of 1-[2-(4-chloro-3-methylphenoxy)propanoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide?
The InChIKey is HIJYSMDXGPPYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O3/c1-4-26-13-17(12-23-26)24-20(27)16-7-9-25(10-8-16)21(28)15(3)29-18-5-6-19(22)14(2)11-18/h5-6,11-13,15-16H,4,7-10H2,1-3H3,(H,24,27).
What are the key properties of 1-[2-(4-chloro-3-methylphenoxy)propanoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide?
1-[2-(4-chloro-3-methylphenoxy)propanoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide has a molecular weight of 418.93 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloro-3-methylphenoxy)propanoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 86882172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).