(E)-3-[1,3-dimethyl-5-(4-methylpiperidin-1-yl)pyrazol-4-yl]prop-2-enoic acid

C14H21N3O2 — CID 29018575

IUPAC(E)-3-[1,3-dimethyl-5-(4-methylpiperidin-1-yl)pyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(C)c(N2CCC(C)CC2)c1/C=C/C(=O)O
InChIInChI=1S/C14H21N3O2/c1-10-6-8-17(9-7-10)14-12(4-5-13(18)19)11(2)15-16(14)3/h4-5,10H,6-9H2,1-3H3,(H,18,19)/b5-4+
InChIKeyDZPUXZBIWITLJW-SNAWJCMRSA-N
MW263.34 g/mol
LogP2.06
Rot. Bonds3

About (E)-3-[1,3-dimethyl-5-(4-methylpiperidin-1-yl)pyrazol-4-yl]prop-2-enoic acid

(E)-3-[1,3-dimethyl-5-(4-methylpiperidin-1-yl)pyrazol-4-yl]prop-2-enoic acid (PubChem CID 29018575) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is (E)-3-[1,3-dimethyl-5-(4-methylpiperidin-1-yl)pyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1,3-dimethyl-5-(4-methylpiperidin-1-yl)pyrazol-4-yl]prop-2-enoic acid
PubChem CID29018575
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name(E)-3-[1,3-dimethyl-5-(4-methylpiperidin-1-yl)pyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(C)c(N2CCC(C)CC2)c1/C=C/C(=O)O
InChIInChI=1S/C14H21N3O2/c1-10-6-8-17(9-7-10)14-12(4-5-13(18)19)11(2)15-16(14)3/h4-5,10H,6-9H2,1-3H3,(H,18,19)/b5-4+
InChIKeyDZPUXZBIWITLJW-SNAWJCMRSA-N
XLogP2.06
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
(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-pyrrolidin-1-ylpyrazol-4-yl)prop-2-enoic acid
CID 29018587
CID 29018597
CID 29018597
(E)-3-[5-(diethylamino)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 29018605
(E)-3-[1,3-dimethyl-5-(4-methylpiperazin-4-ium-1-yl)pyrazol-4-yl]prop-2-enoate
CID 29018641

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1,3-dimethyl-5-(4-methylpiperidin-1-yl)pyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1,3-dimethyl-5-(4-methylpiperidin-1-yl)pyrazol-4-yl]prop-2-enoic acid (CID 29018575) is (E)-3-[1,3-dimethyl-5-(4-methylpiperidin-1-yl)pyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1,3-dimethyl-5-(4-methylpiperidin-1-yl)pyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1,3-dimethyl-5-(4-methylpiperidin-1-yl)pyrazol-4-yl]prop-2-enoic acid is Cc1nn(C)c(N2CCC(C)CC2)c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[1,3-dimethyl-5-(4-methylpiperidin-1-yl)pyrazol-4-yl]prop-2-enoic acid?
The InChIKey is DZPUXZBIWITLJW-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-10-6-8-17(9-7-10)14-12(4-5-13(18)19)11(2)15-16(14)3/h4-5,10H,6-9H2,1-3H3,(H,18,19)/b5-4+.
What are the key properties of (E)-3-[1,3-dimethyl-5-(4-methylpiperidin-1-yl)pyrazol-4-yl]prop-2-enoic acid?
(E)-3-[1,3-dimethyl-5-(4-methylpiperidin-1-yl)pyrazol-4-yl]prop-2-enoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1,3-dimethyl-5-(4-methylpiperidin-1-yl)pyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 29018575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).