1-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylic acid

C14H18ClN3O3 — CID 43351015

IUPAC1-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylic acid
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)NC1(C(=O)O)CCCC1
InChIInChI=1S/C14H18ClN3O3/c1-9-10(12(15)18(2)17-9)5-6-11(19)16-14(13(20)21)7-3-4-8-14/h5-6H,3-4,7-8H2,1-2H3,(H,16,19)(H,20,21)/b6-5+
InChIKeyJJLTUYKGXCOJEQ-AATRIKPKSA-N
MW311.77 g/mol
LogP1.91
Rot. Bonds4

About 1-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylic acid

1-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 43351015) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is 1-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylic acid
PubChem CID43351015
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Name1-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylic acid
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)NC1(C(=O)O)CCCC1
InChIInChI=1S/C14H18ClN3O3/c1-9-10(12(15)18(2)17-9)5-6-11(19)16-14(13(20)21)7-3-4-8-14/h5-6H,3-4,7-8H2,1-2H3,(H,16,19)(H,20,21)/b6-5+
InChIKeyJJLTUYKGXCOJEQ-AATRIKPKSA-N
XLogP1.91
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 51.91
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-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylic acid (CID 43351015) is 1-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylic acid is Cc1nn(C)c(Cl)c1/C=C/C(=O)NC1(C(=O)O)CCCC1.
What is the InChIKey of 1-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is JJLTUYKGXCOJEQ-AATRIKPKSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c1-9-10(12(15)18(2)17-9)5-6-11(19)16-14(13(20)21)7-3-4-8-14/h5-6H,3-4,7-8H2,1-2H3,(H,16,19)(H,20,21)/b6-5+.
What are the key properties of 1-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylic acid?
1-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 311.77 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 43351015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).