3-[5-[cyclopropyl(2-methoxyethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid

C14H21N3O3 — CID 76904435

IUPAC3-[5-[cyclopropyl(2-methoxyethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESCOCCN(c1c(C=CC(=O)O)c(C)nn1C)C1CC1
InChIInChI=1S/C14H21N3O3/c1-10-12(6-7-13(18)19)14(16(2)15-10)17(8-9-20-3)11-4-5-11/h6-7,11H,4-5,8-9H2,1-3H3,(H,18,19)
InChIKeyUANXAHMYUFJCMB-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.44
Rot. Bonds7

About 3-[5-[cyclopropyl(2-methoxyethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid

3-[5-[cyclopropyl(2-methoxyethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid (PubChem CID 76904435) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[5-[cyclopropyl(2-methoxyethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[cyclopropyl(2-methoxyethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
PubChem CID76904435
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name3-[5-[cyclopropyl(2-methoxyethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESCOCCN(c1c(C=CC(=O)O)c(C)nn1C)C1CC1
InChIInChI=1S/C14H21N3O3/c1-10-12(6-7-13(18)19)14(16(2)15-10)17(8-9-20-3)11-4-5-11/h6-7,11H,4-5,8-9H2,1-3H3,(H,18,19)
InChIKeyUANXAHMYUFJCMB-UHFFFAOYSA-N
XLogP1.44
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[5-[cyclopropyl(2-methoxyethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[cyclopropyl(2-methoxyethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid (CID 76904435) is 3-[5-[cyclopropyl(2-methoxyethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[cyclopropyl(2-methoxyethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[cyclopropyl(2-methoxyethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid is COCCN(c1c(C=CC(=O)O)c(C)nn1C)C1CC1.
What is the InChIKey of 3-[5-[cyclopropyl(2-methoxyethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The InChIKey is UANXAHMYUFJCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-10-12(6-7-13(18)19)14(16(2)15-10)17(8-9-20-3)11-4-5-11/h6-7,11H,4-5,8-9H2,1-3H3,(H,18,19).
What are the key properties of 3-[5-[cyclopropyl(2-methoxyethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
3-[5-[cyclopropyl(2-methoxyethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[cyclopropyl(2-methoxyethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 76904435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).