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

CID 60891021
CID 60891021
CID 76912645
CID 76912645
CID 76912667
CID 76912667
CID 76912674
CID 76912674
CID 76912679
CID 76912679
CID 77073239
CID 77073239
CID 116316103
CID 116316103
CID 29018541
CID 29018541
CID 29018575
CID 29018575
CID 29018587
CID 29018587
CID 29018597
CID 29018597
CID 29018605
CID 29018605

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).