(3S)-1-[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]piperidine-3-carboxylic acid

C18H26N4O4 — CID 120514198

IUPAC(3S)-1-[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESO=C(Cn1cc(C(=O)N2CCC[C@H](C(=O)O)C2)cn1)NC1CCCCC1
InChIInChI=1S/C18H26N4O4/c23-16(20-15-6-2-1-3-7-15)12-22-11-14(9-19-22)17(24)21-8-4-5-13(10-21)18(25)26/h9,11,13,15H,1-8,10,12H2,(H,20,23)(H,25,26)/t13-/m0/s1
InChIKeyKMCRFMJXGXSBIU-ZDUSSCGKSA-N
MW362.43 g/mol
LogP1.27
Rot. Bonds5

About (3S)-1-[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]piperidine-3-carboxylic acid

(3S)-1-[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]piperidine-3-carboxylic acid (PubChem CID 120514198) has the molecular formula C18H26N4O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is (3S)-1-[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]piperidine-3-carboxylic acid
PubChem CID120514198
Molecular FormulaC18H26N4O4
Molecular Weight362.43 g/mol
Exact Mass362.20
IUPAC Name(3S)-1-[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESO=C(Cn1cc(C(=O)N2CCC[C@H](C(=O)O)C2)cn1)NC1CCCCC1
InChIInChI=1S/C18H26N4O4/c23-16(20-15-6-2-1-3-7-15)12-22-11-14(9-19-22)17(24)21-8-4-5-13(10-21)18(25)26/h9,11,13,15H,1-8,10,12H2,(H,20,23)(H,25,26)/t13-/m0/s1
InChIKeyKMCRFMJXGXSBIU-ZDUSSCGKSA-N
XLogP1.27
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclohexyl-2-[4-[3-(methylaminomethyl)piperidine-1-carbonyl]pyrazol-1-yl]acetamide;hydrochloride
CID 119397411
1-[2-(cyclooctylamino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19622340
(2R)-1-[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]piperidine-2-carboxylic acid
CID 120537481
2-[4-[4-(aminomethyl)piperidine-1-carbonyl]pyrazol-1-yl]-N-cyclohexylacetamide
CID 119423613
2-[4-[2-(aminomethyl)pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-cyclohexylacetamide;hydrochloride
CID 119633259
2-[4-[4-(1-aminoethyl)piperidine-1-carbonyl]pyrazol-1-yl]-N-cyclohexylacetamide
CID 119519390
2-[4-(cyclooctylcarbamoyl)pyrazol-1-yl]acetic acid
CID 19621986
4-[[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]amino]pentanoic acid
CID 120534951
1-[2-(cyclohexylamino)-2-oxoethyl]-N-[2-(methylamino)ethyl]pyrazole-4-carboxamide
CID 119502724
1-[2-(cyclooctylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119904852
N-cyclopropyl-2-[4-[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]piperazin-1-yl]acetamide
CID 55789986
1-[[2-(cyclopropylamino)-2-oxoethyl]carbamoyl]piperidine-3-carboxylic acid
CID 43568585

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]piperidine-3-carboxylic acid (CID 120514198) is (3S)-1-[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]piperidine-3-carboxylic acid is O=C(Cn1cc(C(=O)N2CCC[C@H](C(=O)O)C2)cn1)NC1CCCCC1.
What is the InChIKey of (3S)-1-[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is KMCRFMJXGXSBIU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H26N4O4/c23-16(20-15-6-2-1-3-7-15)12-22-11-14(9-19-22)17(24)21-8-4-5-13(10-21)18(25)26/h9,11,13,15H,1-8,10,12H2,(H,20,23)(H,25,26)/t13-/m0/s1.
What are the key properties of (3S)-1-[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]piperidine-3-carboxylic acid?
(3S)-1-[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 362.43 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 120514198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).