1-[2-[(1-methylpyrazol-4-yl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid

C14H21N3O3 — CID 43535047

IUPAC1-[2-[(1-methylpyrazol-4-yl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid
SMILESCn1cc(NC(=O)CC2(C(=O)O)CCCCCC2)cn1
InChIInChI=1S/C14H21N3O3/c1-17-10-11(9-15-17)16-12(18)8-14(13(19)20)6-4-2-3-5-7-14/h9-10H,2-8H2,1H3,(H,16,18)(H,19,20)
InChIKeyUBPDUUGYOHXZOC-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.17
Rot. Bonds4

About 1-[2-[(1-methylpyrazol-4-yl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid

1-[2-[(1-methylpyrazol-4-yl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid (PubChem CID 43535047) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-[2-[(1-methylpyrazol-4-yl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(1-methylpyrazol-4-yl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid
PubChem CID43535047
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name1-[2-[(1-methylpyrazol-4-yl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid
SMILESCn1cc(NC(=O)CC2(C(=O)O)CCCCCC2)cn1
InChIInChI=1S/C14H21N3O3/c1-17-10-11(9-15-17)16-12(18)8-14(13(19)20)6-4-2-3-5-7-14/h9-10H,2-8H2,1H3,(H,16,18)(H,19,20)
InChIKeyUBPDUUGYOHXZOC-UHFFFAOYSA-N
XLogP2.17
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(1-methylpyrazol-4-yl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 43535051
N-(1-methylpyrazol-4-yl)-2-(1-pyrrol-1-ylcyclohexyl)acetamide
CID 71708810
1-[(1-methylpyrazol-4-yl)carbamoylamino]cycloheptane-1-carboxylic acid
CID 61197194
1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]cycloheptane-1-carboxylic acid
CID 107587527
1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]cyclopentane-1-carboxylic acid
CID 107587535
1-[(1-methylpyrazol-4-yl)carbamoyl]cyclobutane-1-carboxylic acid
CID 62096249
N-(1-methylpyrazol-4-yl)-2-azaspiro[3.5]nonane-2-carboxamide
CID 127865471
1-[2-(1-methylpyrazol-4-yl)ethyl]cyclooctane-1-carboxylic acid
CID 103017652
1-[2-[(2-methyl-4-pyridinyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 79235812
1-[2-(4-hydroxyanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 17442656
1-[[(1-methylpyrazole-4-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 81361803
1-[2-(4-chloroanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 17420083

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1-methylpyrazol-4-yl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[2-[(1-methylpyrazol-4-yl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid (CID 43535047) is 1-[2-[(1-methylpyrazol-4-yl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[(1-methylpyrazol-4-yl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[2-[(1-methylpyrazol-4-yl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid is Cn1cc(NC(=O)CC2(C(=O)O)CCCCCC2)cn1.
What is the InChIKey of 1-[2-[(1-methylpyrazol-4-yl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid?
The InChIKey is UBPDUUGYOHXZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-17-10-11(9-15-17)16-12(18)8-14(13(19)20)6-4-2-3-5-7-14/h9-10H,2-8H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 1-[2-[(1-methylpyrazol-4-yl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid?
1-[2-[(1-methylpyrazol-4-yl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1-methylpyrazol-4-yl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 43535047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).