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

C16H25N3O2 — CID 76904307

IUPAC3-[5-[cyclohexylmethyl(methyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(C)c(N(C)CC2CCCCC2)c1C=CC(=O)O
InChIInChI=1S/C16H25N3O2/c1-12-14(9-10-15(20)21)16(19(3)17-12)18(2)11-13-7-5-4-6-8-13/h9-10,13H,4-8,11H2,1-3H3,(H,20,21)
InChIKeyHMUOQIALPKZBMO-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.84
Rot. Bonds5

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

3-[5-[cyclohexylmethyl(methyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid (PubChem CID 76904307) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-[5-[cyclohexylmethyl(methyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[cyclohexylmethyl(methyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
PubChem CID76904307
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name3-[5-[cyclohexylmethyl(methyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(C)c(N(C)CC2CCCCC2)c1C=CC(=O)O
InChIInChI=1S/C16H25N3O2/c1-12-14(9-10-15(20)21)16(19(3)17-12)18(2)11-13-7-5-4-6-8-13/h9-10,13H,4-8,11H2,1-3H3,(H,20,21)
InChIKeyHMUOQIALPKZBMO-UHFFFAOYSA-N
XLogP2.84
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.84
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

3-[5-[bis(cyclopropylmethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 77022695
3-[5-[cyclopropylmethyl(propan-2-yl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 76911954
3-[1,3-dimethyl-5-[methyl(2-methylsulfonylethyl)amino]pyrazol-4-yl]prop-2-enoic acid
CID 79850299
5-N-(cyclohexylmethyl)-5-N,1,3-trimethylpyrazole-4,5-diamine
CID 61444659
(E)-3-[1,3-dimethyl-5-[methyl(pyridin-4-ylmethyl)amino]pyrazol-4-yl]prop-2-enoic acid
CID 43564477
(E)-3-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 43649007
3-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 74886563
3-[5-[cyclopropyl(2-methoxyethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 76904435
3-[1,3-dimethyl-5-[methyl(2-thiophen-2-ylethyl)amino]pyrazol-4-yl]prop-2-enoic acid
CID 79489144
(E)-3-[5-[ethyl(2-methylprop-2-enyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 29019039
(E)-3-[5-(azepan-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 29018716
3-[5-(N,2-dimethylanilino)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 76931131

Frequently Asked Questions

What is the IUPAC name of 3-[5-[cyclohexylmethyl(methyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[cyclohexylmethyl(methyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid (CID 76904307) is 3-[5-[cyclohexylmethyl(methyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[cyclohexylmethyl(methyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[cyclohexylmethyl(methyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid is Cc1nn(C)c(N(C)CC2CCCCC2)c1C=CC(=O)O.
What is the InChIKey of 3-[5-[cyclohexylmethyl(methyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The InChIKey is HMUOQIALPKZBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-12-14(9-10-15(20)21)16(19(3)17-12)18(2)11-13-7-5-4-6-8-13/h9-10,13H,4-8,11H2,1-3H3,(H,20,21).
What are the key properties of 3-[5-[cyclohexylmethyl(methyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
3-[5-[cyclohexylmethyl(methyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid has a molecular weight of 291.39 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[cyclohexylmethyl(methyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 76904307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).