2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]cycloheptane-1-carboxylic acid

C14H22N4O3 — CID 106215558

IUPAC2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]cycloheptane-1-carboxylic acid
SMILESCC(NC(=O)NC1CCCCCC1C(=O)O)c1cn[nH]c1
InChIInChI=1S/C14H22N4O3/c1-9(10-7-15-16-8-10)17-14(21)18-12-6-4-2-3-5-11(12)13(19)20/h7-9,11-12H,2-6H2,1H3,(H,15,16)(H,19,20)(H2,17,18,21)
InChIKeyXWJPCSJHLVLKHM-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.80
Rot. Bonds4

About 2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]cycloheptane-1-carboxylic acid

2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]cycloheptane-1-carboxylic acid (PubChem CID 106215558) has the molecular formula C14H22N4O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]cycloheptane-1-carboxylic acid
PubChem CID106215558
Molecular FormulaC14H22N4O3
Molecular Weight294.35 g/mol
Exact Mass294.17
IUPAC Name2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]cycloheptane-1-carboxylic acid
SMILESCC(NC(=O)NC1CCCCCC1C(=O)O)c1cn[nH]c1
InChIInChI=1S/C14H22N4O3/c1-9(10-7-15-16-8-10)17-14(21)18-12-6-4-2-3-5-11(12)13(19)20/h7-9,11-12H,2-6H2,1H3,(H,15,16)(H,19,20)(H2,17,18,21)
InChIKeyXWJPCSJHLVLKHM-UHFFFAOYSA-N
XLogP1.80
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 114158369
4-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 114159493
3-methyl-N-[1-(1H-pyrazol-4-yl)ethyl]piperidine-1-carboxamide
CID 103856925
1-cyclopentyl-3-[1-(1H-pyrazol-4-yl)ethyl]thiourea
CID 106217389
1-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]piperidine-4-carboxylic acid
CID 114159335
2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 64817909
2-[1-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]cyclohexyl]acetic acid
CID 106215471
3-hydroxy-2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 114159367
(2S)-N-[1-(1H-pyrazol-4-yl)ethyl]pyrrolidine-2-carboxamide
CID 106212913
4-methyl-1-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]piperidine-2-carboxylic acid
CID 106215711
1-amino-N-[1-(1H-pyrazol-4-yl)ethyl]cyclohexane-1-carboxamide
CID 114158937
(2R,3S)-3-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 106208636

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]cycloheptane-1-carboxylic acid?
The IUPAC name of 2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]cycloheptane-1-carboxylic acid (CID 106215558) is 2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]cycloheptane-1-carboxylic acid is CC(NC(=O)NC1CCCCCC1C(=O)O)c1cn[nH]c1.
What is the InChIKey of 2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]cycloheptane-1-carboxylic acid?
The InChIKey is XWJPCSJHLVLKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-9(10-7-15-16-8-10)17-14(21)18-12-6-4-2-3-5-11(12)13(19)20/h7-9,11-12H,2-6H2,1H3,(H,15,16)(H,19,20)(H2,17,18,21).
What are the key properties of 2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]cycloheptane-1-carboxylic acid?
2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]cycloheptane-1-carboxylic acid has a molecular weight of 294.35 g/mol, XLogP of 1.80, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 106215558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).