(E)-3-[5-[ethyl(2-methylprop-2-enyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid

C14H21N3O2 — CID 29019039

IUPAC(E)-3-[5-[ethyl(2-methylprop-2-enyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESC=C(C)CN(CC)c1c(/C=C/C(=O)O)c(C)nn1C
InChIInChI=1S/C14H21N3O2/c1-6-17(9-10(2)3)14-12(7-8-13(18)19)11(4)15-16(14)5/h7-8H,2,6,9H2,1,3-5H3,(H,18,19)/b8-7+
InChIKeyNNZQNSPATVLEFV-BQYQJAHWSA-N
MW263.34 g/mol
LogP2.23
Rot. Bonds6

About (E)-3-[5-[ethyl(2-methylprop-2-enyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid

(E)-3-[5-[ethyl(2-methylprop-2-enyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid (PubChem CID 29019039) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is (E)-3-[5-[ethyl(2-methylprop-2-enyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[ethyl(2-methylprop-2-enyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
PubChem CID29019039
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name(E)-3-[5-[ethyl(2-methylprop-2-enyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESC=C(C)CN(CC)c1c(/C=C/C(=O)O)c(C)nn1C
InChIInChI=1S/C14H21N3O2/c1-6-17(9-10(2)3)14-12(7-8-13(18)19)11(4)15-16(14)5/h7-8H,2,6,9H2,1,3-5H3,(H,18,19)/b8-7+
InChIKeyNNZQNSPATVLEFV-BQYQJAHWSA-N
XLogP2.23
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[1,3-dimethyl-5-[methyl(2,2,2-trifluoroethyl)amino]pyrazol-4-yl]prop-2-enoic acid
CID 60891021
3-[5-[Ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 76912645
3-[5-[Cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 76912667
3-[1,3-Dimethyl-5-[propyl(2,2,2-trifluoroethyl)amino]pyrazol-4-yl]prop-2-enoic acid
CID 76912674
3-[1,3-Dimethyl-5-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyrazol-4-yl]prop-2-enoic acid
CID 76912679
3-[1,3-Dimethyl-5-[methyl(3,3,3-trifluoropropyl)amino]pyrazol-4-yl]prop-2-enoic acid
CID 77073239
(E)-3-[5-[2,2-difluoroethyl(methyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 116316103
2-(3,4-Dimethyl-6-oxo-1-propylpyrazolo[5,4-b]pyridin-7-yl)acetic acid
CID 19622976
2-(1-Butyl-3,4-dimethyl-6-oxopyrazolo[5,4-b]pyridin-7-yl)acetic acid
CID 19622979
(E)-3-[5-[bis(prop-2-enyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 29018541
(E)-3-[1,3-dimethyl-5-(4-methylpiperidin-1-yl)pyrazol-4-yl]prop-2-enoic acid
CID 29018575
(E)-3-(1,3-dimethyl-5-pyrrolidin-1-ylpyrazol-4-yl)prop-2-enoic acid
CID 29018587

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[ethyl(2-methylprop-2-enyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[ethyl(2-methylprop-2-enyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid (CID 29019039) is (E)-3-[5-[ethyl(2-methylprop-2-enyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[ethyl(2-methylprop-2-enyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[ethyl(2-methylprop-2-enyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid is C=C(C)CN(CC)c1c(/C=C/C(=O)O)c(C)nn1C.
What is the InChIKey of (E)-3-[5-[ethyl(2-methylprop-2-enyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The InChIKey is NNZQNSPATVLEFV-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-6-17(9-10(2)3)14-12(7-8-13(18)19)11(4)15-16(14)5/h7-8H,2,6,9H2,1,3-5H3,(H,18,19)/b8-7+.
What are the key properties of (E)-3-[5-[ethyl(2-methylprop-2-enyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
(E)-3-[5-[ethyl(2-methylprop-2-enyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[ethyl(2-methylprop-2-enyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 29019039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).