1-[(1-methylpyrazol-4-yl)carbamoylamino]cycloheptane-1-carboxylic acid

C13H20N4O3 — CID 61197194

IUPAC1-[(1-methylpyrazol-4-yl)carbamoylamino]cycloheptane-1-carboxylic acid
SMILESCn1cc(NC(=O)NC2(C(=O)O)CCCCCC2)cn1
InChIInChI=1S/C13H20N4O3/c1-17-9-10(8-14-17)15-12(20)16-13(11(18)19)6-4-2-3-5-7-13/h8-9H,2-7H2,1H3,(H,18,19)(H2,15,16,20)
InChIKeyDXLYSTGFLYVLSC-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.72
Rot. Bonds3

About 1-[(1-methylpyrazol-4-yl)carbamoylamino]cycloheptane-1-carboxylic acid

1-[(1-methylpyrazol-4-yl)carbamoylamino]cycloheptane-1-carboxylic acid (PubChem CID 61197194) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-[(1-methylpyrazol-4-yl)carbamoylamino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(1-methylpyrazol-4-yl)carbamoylamino]cycloheptane-1-carboxylic acid
PubChem CID61197194
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name1-[(1-methylpyrazol-4-yl)carbamoylamino]cycloheptane-1-carboxylic acid
SMILESCn1cc(NC(=O)NC2(C(=O)O)CCCCCC2)cn1
InChIInChI=1S/C13H20N4O3/c1-17-9-10(8-14-17)15-12(20)16-13(11(18)19)6-4-2-3-5-7-13/h8-9H,2-7H2,1H3,(H,18,19)(H2,15,16,20)
InChIKeyDXLYSTGFLYVLSC-UHFFFAOYSA-N
XLogP1.72
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 62904289
1-[(1-ethylpyrazol-4-yl)carbamoylamino]cyclobutane-1-carboxylic acid
CID 81163360
1-[2-[(1-methylpyrazol-4-yl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 43535047
N-(1-methylpyrazol-4-yl)-2-azaspiro[3.5]nonane-2-carboxamide
CID 127865471
1-(1H-pyrazol-4-ylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 61209991
1-[2-[(1-methylpyrazol-4-yl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 43535051
1-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 80689093
1-[(1-methylpyrazol-4-yl)carbamoyl]cyclobutane-1-carboxylic acid
CID 62096249
1-[(4-bromophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61190823
1-[(4-fluorophenyl)carbamoylamino]cycloheptane-1-carboxylic acid
CID 43163270
2-[(1-methylpyrazol-4-yl)carbamoylamino]propanoic acid
CID 61199626
N-(1-methylpyrazol-4-yl)-2-azaspiro[5.6]dodecane-2-carboxamide
CID 71992760

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylpyrazol-4-yl)carbamoylamino]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[(1-methylpyrazol-4-yl)carbamoylamino]cycloheptane-1-carboxylic acid (CID 61197194) is 1-[(1-methylpyrazol-4-yl)carbamoylamino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[(1-methylpyrazol-4-yl)carbamoylamino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[(1-methylpyrazol-4-yl)carbamoylamino]cycloheptane-1-carboxylic acid is Cn1cc(NC(=O)NC2(C(=O)O)CCCCCC2)cn1.
What is the InChIKey of 1-[(1-methylpyrazol-4-yl)carbamoylamino]cycloheptane-1-carboxylic acid?
The InChIKey is DXLYSTGFLYVLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-17-9-10(8-14-17)15-12(20)16-13(11(18)19)6-4-2-3-5-7-13/h8-9H,2-7H2,1H3,(H,18,19)(H2,15,16,20).
What are the key properties of 1-[(1-methylpyrazol-4-yl)carbamoylamino]cycloheptane-1-carboxylic acid?
1-[(1-methylpyrazol-4-yl)carbamoylamino]cycloheptane-1-carboxylic acid has a molecular weight of 280.33 g/mol, XLogP of 1.72, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylpyrazol-4-yl)carbamoylamino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 61197194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).