1-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]cycloheptane-1-carboxylic acid

C15H21N3O3 — CID 43360673

IUPAC1-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]cycloheptane-1-carboxylic acid
SMILESCn1nccc1/C=C/C(=O)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C15H21N3O3/c1-18-12(8-11-16-18)6-7-13(19)17-15(14(20)21)9-4-2-3-5-10-15/h6-8,11H,2-5,9-10H2,1H3,(H,17,19)(H,20,21)/b7-6+
InChIKeyZRLNXRHIOLETRH-VOTSOKGWSA-N
MW291.35 g/mol
LogP1.73
Rot. Bonds4

About 1-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]cycloheptane-1-carboxylic acid

1-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]cycloheptane-1-carboxylic acid (PubChem CID 43360673) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]cycloheptane-1-carboxylic acid
PubChem CID43360673
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name1-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]cycloheptane-1-carboxylic acid
SMILESCn1nccc1/C=C/C(=O)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C15H21N3O3/c1-18-12(8-11-16-18)6-7-13(19)17-15(14(20)21)9-4-2-3-5-10-15/h6-8,11H,2-5,9-10H2,1H3,(H,17,19)(H,20,21)/b7-6+
InChIKeyZRLNXRHIOLETRH-VOTSOKGWSA-N
XLogP1.73
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]cycloheptane-1-carboxylic acid (CID 43360673) is 1-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]cycloheptane-1-carboxylic acid is Cn1nccc1/C=C/C(=O)NC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]cycloheptane-1-carboxylic acid?
The InChIKey is ZRLNXRHIOLETRH-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-18-12(8-11-16-18)6-7-13(19)17-15(14(20)21)9-4-2-3-5-10-15/h6-8,11H,2-5,9-10H2,1H3,(H,17,19)(H,20,21)/b7-6+.
What are the key properties of 1-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]cycloheptane-1-carboxylic acid?
1-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]cycloheptane-1-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 43360673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).