(E)-3-[1,3-dimethyl-5-[methyl(pyridin-4-ylmethyl)amino]pyrazol-4-yl]prop-2-enoic acid

C15H18N4O2 — CID 43564477

IUPAC(E)-3-[1,3-dimethyl-5-[methyl(pyridin-4-ylmethyl)amino]pyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(C)c(N(C)Cc2ccncc2)c1/C=C/C(=O)O
InChIInChI=1S/C15H18N4O2/c1-11-13(4-5-14(20)21)15(19(3)17-11)18(2)10-12-6-8-16-9-7-12/h4-9H,10H2,1-3H3,(H,20,21)/b5-4+
InChIKeyOXAYFRCXIWPMJL-SNAWJCMRSA-N
MW286.34 g/mol
LogP1.86
Rot. Bonds5

About (E)-3-[1,3-dimethyl-5-[methyl(pyridin-4-ylmethyl)amino]pyrazol-4-yl]prop-2-enoic acid

(E)-3-[1,3-dimethyl-5-[methyl(pyridin-4-ylmethyl)amino]pyrazol-4-yl]prop-2-enoic acid (PubChem CID 43564477) has the molecular formula C15H18N4O2 and a molecular weight of 286.34 g/mol. Its IUPAC name is (E)-3-[1,3-dimethyl-5-[methyl(pyridin-4-ylmethyl)amino]pyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1,3-dimethyl-5-[methyl(pyridin-4-ylmethyl)amino]pyrazol-4-yl]prop-2-enoic acid
PubChem CID43564477
Molecular FormulaC15H18N4O2
Molecular Weight286.34 g/mol
Exact Mass286.14
IUPAC Name(E)-3-[1,3-dimethyl-5-[methyl(pyridin-4-ylmethyl)amino]pyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(C)c(N(C)Cc2ccncc2)c1/C=C/C(=O)O
InChIInChI=1S/C15H18N4O2/c1-11-13(4-5-14(20)21)15(19(3)17-11)18(2)10-12-6-8-16-9-7-12/h4-9H,10H2,1-3H3,(H,20,21)/b5-4+
InChIKeyOXAYFRCXIWPMJL-SNAWJCMRSA-N
XLogP1.86
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 51.86
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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Related Compounds

3-[1,3-dimethyl-5-[methyl(2-thiophen-2-ylethyl)amino]pyrazol-4-yl]prop-2-enoic acid
CID 79489144
3-[1,3-dimethyl-5-[methyl(2-methylsulfonylethyl)amino]pyrazol-4-yl]prop-2-enoic acid
CID 79850299
3-[5-[cyclohexylmethyl(methyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 76904307
3-[5-(N,2-dimethylanilino)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 76931131
3-[5-[bis(cyclopropylmethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 77022695
(E)-3-[5-[ethyl(2-methylprop-2-enyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 29019039
3-[5-[cyclopropyl(2-methoxyethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 76904435
3-[5-[cyclopropylmethyl(propan-2-yl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 76911954
3-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 74886563
(E)-3-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 43649007
3-[3-[[methyl(pyridin-4-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76909244
(E)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 39972137

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1,3-dimethyl-5-[methyl(pyridin-4-ylmethyl)amino]pyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1,3-dimethyl-5-[methyl(pyridin-4-ylmethyl)amino]pyrazol-4-yl]prop-2-enoic acid (CID 43564477) is (E)-3-[1,3-dimethyl-5-[methyl(pyridin-4-ylmethyl)amino]pyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1,3-dimethyl-5-[methyl(pyridin-4-ylmethyl)amino]pyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1,3-dimethyl-5-[methyl(pyridin-4-ylmethyl)amino]pyrazol-4-yl]prop-2-enoic acid is Cc1nn(C)c(N(C)Cc2ccncc2)c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[1,3-dimethyl-5-[methyl(pyridin-4-ylmethyl)amino]pyrazol-4-yl]prop-2-enoic acid?
The InChIKey is OXAYFRCXIWPMJL-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-11-13(4-5-14(20)21)15(19(3)17-11)18(2)10-12-6-8-16-9-7-12/h4-9H,10H2,1-3H3,(H,20,21)/b5-4+.
What are the key properties of (E)-3-[1,3-dimethyl-5-[methyl(pyridin-4-ylmethyl)amino]pyrazol-4-yl]prop-2-enoic acid?
(E)-3-[1,3-dimethyl-5-[methyl(pyridin-4-ylmethyl)amino]pyrazol-4-yl]prop-2-enoic acid has a molecular weight of 286.34 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1,3-dimethyl-5-[methyl(pyridin-4-ylmethyl)amino]pyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 43564477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).