1-[2-(cyclohexylamino)-2-oxoethyl]-N-(2-piperazin-1-ylethyl)pyrazole-4-carboxamide;hydrochloride

C18H31ClN6O2 — CID 119447622

IUPAC1-[2-(cyclohexylamino)-2-oxoethyl]-N-(2-piperazin-1-ylethyl)pyrazole-4-carboxamide;hydrochloride
SMILESCl.O=C(Cn1cc(C(=O)NCCN2CCNCC2)cn1)NC1CCCCC1
InChIInChI=1S/C18H30N6O2.ClH/c25-17(22-16-4-2-1-3-5-16)14-24-13-15(12-21-24)18(26)20-8-11-23-9-6-19-7-10-23;/h12-13,16,19H,1-11,14H2,(H,20,26)(H,22,25);1H
InChIKeyZJDQPBFUPFTEIB-UHFFFAOYSA-N
MW398.94 g/mol
LogP0.39
Rot. Bonds7

About 1-[2-(cyclohexylamino)-2-oxoethyl]-N-(2-piperazin-1-ylethyl)pyrazole-4-carboxamide;hydrochloride

1-[2-(cyclohexylamino)-2-oxoethyl]-N-(2-piperazin-1-ylethyl)pyrazole-4-carboxamide;hydrochloride (PubChem CID 119447622) has the molecular formula C18H31ClN6O2 and a molecular weight of 398.94 g/mol. Its IUPAC name is 1-[2-(cyclohexylamino)-2-oxoethyl]-N-(2-piperazin-1-ylethyl)pyrazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[2-(cyclohexylamino)-2-oxoethyl]-N-(2-piperazin-1-ylethyl)pyrazole-4-carboxamide;hydrochloride
PubChem CID119447622
Molecular FormulaC18H31ClN6O2
Molecular Weight398.94 g/mol
Exact Mass398.22
IUPAC Name1-[2-(cyclohexylamino)-2-oxoethyl]-N-(2-piperazin-1-ylethyl)pyrazole-4-carboxamide;hydrochloride
SMILESCl.O=C(Cn1cc(C(=O)NCCN2CCNCC2)cn1)NC1CCCCC1
InChIInChI=1S/C18H30N6O2.ClH/c25-17(22-16-4-2-1-3-5-16)14-24-13-15(12-21-24)18(26)20-8-11-23-9-6-19-7-10-23;/h12-13,16,19H,1-11,14H2,(H,20,26)(H,22,25);1H
InChIKeyZJDQPBFUPFTEIB-UHFFFAOYSA-N
XLogP0.39
TPSA91.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.94
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(cyclohexylamino)-2-oxoethyl]-N-[2-(methylamino)ethyl]pyrazole-4-carboxamide
CID 119502724
1-[2-(cyclooctylamino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19622340
2-[4-(cyclooctylcarbamoyl)pyrazol-1-yl]acetic acid
CID 19621986
1-[2-(cyclohexylamino)-2-oxoethyl]-N-methyl-N-piperidin-4-ylpyrazole-4-carboxamide
CID 119443299
1-cyclohexyl-3-(2-piperazin-1-ylethyl)urea
CID 4056008
N-[2-(aminomethyl)cyclohexyl]-1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carboxamide;hydrochloride
CID 119611274
2-(cyclohexylcarbamoylamino)-N-(2-piperazin-1-ylethyl)acetamide;hydrochloride
CID 119448567
(2R)-2-[[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]amino]-2-phenylacetic acid
CID 119367660
3-[4-(cyclooctylcarbamoyl)pyrazol-1-yl]propanoic acid
CID 19622223
2-[[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]amino]-3-methylbutanoic acid
CID 119348304
N-cyclohexyl-3-piperazin-1-ylpropanamide
CID 28807752
2-[4-[2-(aminomethyl)pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-cyclohexylacetamide;hydrochloride
CID 119633259

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexylamino)-2-oxoethyl]-N-(2-piperazin-1-ylethyl)pyrazole-4-carboxamide;hydrochloride?
The IUPAC name of 1-[2-(cyclohexylamino)-2-oxoethyl]-N-(2-piperazin-1-ylethyl)pyrazole-4-carboxamide;hydrochloride (CID 119447622) is 1-[2-(cyclohexylamino)-2-oxoethyl]-N-(2-piperazin-1-ylethyl)pyrazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-[2-(cyclohexylamino)-2-oxoethyl]-N-(2-piperazin-1-ylethyl)pyrazole-4-carboxamide;hydrochloride?
The canonical SMILES for 1-[2-(cyclohexylamino)-2-oxoethyl]-N-(2-piperazin-1-ylethyl)pyrazole-4-carboxamide;hydrochloride is Cl.O=C(Cn1cc(C(=O)NCCN2CCNCC2)cn1)NC1CCCCC1.
What is the InChIKey of 1-[2-(cyclohexylamino)-2-oxoethyl]-N-(2-piperazin-1-ylethyl)pyrazole-4-carboxamide;hydrochloride?
The InChIKey is ZJDQPBFUPFTEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O2.ClH/c25-17(22-16-4-2-1-3-5-16)14-24-13-15(12-21-24)18(26)20-8-11-23-9-6-19-7-10-23;/h12-13,16,19H,1-11,14H2,(H,20,26)(H,22,25);1H.
What are the key properties of 1-[2-(cyclohexylamino)-2-oxoethyl]-N-(2-piperazin-1-ylethyl)pyrazole-4-carboxamide;hydrochloride?
1-[2-(cyclohexylamino)-2-oxoethyl]-N-(2-piperazin-1-ylethyl)pyrazole-4-carboxamide;hydrochloride has a molecular weight of 398.94 g/mol, XLogP of 0.39, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexylamino)-2-oxoethyl]-N-(2-piperazin-1-ylethyl)pyrazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119447622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).