(1,5-dimethylpyrazol-4-yl)-[3-[(1Z)-1-[ethylamino(prop-1-en-2-yl)amino]-3-methylbuta-1,3-dienyl]piperidin-1-yl]methanone

C21H33N5O — CID 144952121

IUPAC(1,5-dimethylpyrazol-4-yl)-[3-[(1Z)-1-[ethylamino(prop-1-en-2-yl)amino]-3-methylbuta-1,3-dienyl]piperidin-1-yl]methanone
SMILESC=C(C)/C=C(/C1CCCN(C(=O)c2cnn(C)c2C)C1)N(NCC)C(=C)C
InChIInChI=1S/C21H33N5O/c1-8-22-26(16(4)5)20(12-15(2)3)18-10-9-11-25(14-18)21(27)19-13-23-24(7)17(19)6/h12-13,18,22H,2,4,8-11,14H2,1,3,5-7H3/b20-12-
InChIKeyCKLZYYSUGDTVNK-NDENLUEZSA-N
MW371.53 g/mol
LogP3.40
Rot. Bonds7

About (1,5-dimethylpyrazol-4-yl)-[3-[(1Z)-1-[ethylamino(prop-1-en-2-yl)amino]-3-methylbuta-1,3-dienyl]piperidin-1-yl]methanone

(1,5-dimethylpyrazol-4-yl)-[3-[(1Z)-1-[ethylamino(prop-1-en-2-yl)amino]-3-methylbuta-1,3-dienyl]piperidin-1-yl]methanone (PubChem CID 144952121) has the molecular formula C21H33N5O and a molecular weight of 371.53 g/mol. Its IUPAC name is (1,5-dimethylpyrazol-4-yl)-[3-[(1Z)-1-[ethylamino(prop-1-en-2-yl)amino]-3-methylbuta-1,3-dienyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(1,5-dimethylpyrazol-4-yl)-[3-[(1Z)-1-[ethylamino(prop-1-en-2-yl)amino]-3-methylbuta-1,3-dienyl]piperidin-1-yl]methanone
PubChem CID144952121
Molecular FormulaC21H33N5O
Molecular Weight371.53 g/mol
Exact Mass371.27
IUPAC Name(1,5-dimethylpyrazol-4-yl)-[3-[(1Z)-1-[ethylamino(prop-1-en-2-yl)amino]-3-methylbuta-1,3-dienyl]piperidin-1-yl]methanone
SMILESC=C(C)/C=C(/C1CCCN(C(=O)c2cnn(C)c2C)C1)N(NCC)C(=C)C
InChIInChI=1S/C21H33N5O/c1-8-22-26(16(4)5)20(12-15(2)3)18-10-9-11-25(14-18)21(27)19-13-23-24(7)17(19)6/h12-13,18,22H,2,4,8-11,14H2,1,3,5-7H3/b20-12-
InChIKeyCKLZYYSUGDTVNK-NDENLUEZSA-N
XLogP3.40
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1,5-dimethylpyrazol-4-yl)-[3-[(1Z)-1-[ethylamino(prop-1-en-2-yl)amino]-3-methylbuta-1,3-dienyl]piperidin-1-yl]methanone with MolForge

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Related Compounds

(1,5-dimethylpyrazol-4-yl)-[3-ethyl-4-(ethylamino)piperidin-1-yl]methanone
CID 114506616
(3-bromopiperidin-1-yl)-(1,5-dimethylpyrazol-4-yl)methanone
CID 80659902
[3-(2-aminoethyl)piperidin-1-yl]-(1,5-dimethylpyrazol-4-yl)methanone
CID 63767651
(1,5-dimethylpyrazol-4-yl)-[4-(ethylamino)piperidin-1-yl]methanone
CID 60818934
cyclopentyl-[4-(1,5-dimethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 135112462
3-[1-(1,5-dimethylpyrazole-4-carbonyl)piperidin-3-yl]butanoic acid
CID 81042606
[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[(3S)-1-(1,5-dimethylpyrazole-4-carbonyl)piperidin-3-yl]methanone
CID 92595156
(4-chloropiperidin-1-yl)-(1,5-dimethylpyrazol-4-yl)methanone
CID 63390631
(3S)-N-(3-hydroxypropyl)-1-(5-methyl-1-propylpyrazole-4-carbonyl)piperidine-3-carboxamide
CID 97153259
(3S)-1-(1-methyl-5-phenylpyrazole-4-carbonyl)piperidine-3-carboxylic acid
CID 120514251
1-[1-(1,5-dimethylpyrazole-4-carbonyl)azepan-2-yl]propan-2-one
CID 79553133
(1,5-dimethylpyrazol-4-yl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 81207907

Frequently Asked Questions

What is the IUPAC name of (1,5-dimethylpyrazol-4-yl)-[3-[(1Z)-1-[ethylamino(prop-1-en-2-yl)amino]-3-methylbuta-1,3-dienyl]piperidin-1-yl]methanone?
The IUPAC name of (1,5-dimethylpyrazol-4-yl)-[3-[(1Z)-1-[ethylamino(prop-1-en-2-yl)amino]-3-methylbuta-1,3-dienyl]piperidin-1-yl]methanone (CID 144952121) is (1,5-dimethylpyrazol-4-yl)-[3-[(1Z)-1-[ethylamino(prop-1-en-2-yl)amino]-3-methylbuta-1,3-dienyl]piperidin-1-yl]methanone.
What is the SMILES notation for (1,5-dimethylpyrazol-4-yl)-[3-[(1Z)-1-[ethylamino(prop-1-en-2-yl)amino]-3-methylbuta-1,3-dienyl]piperidin-1-yl]methanone?
The canonical SMILES for (1,5-dimethylpyrazol-4-yl)-[3-[(1Z)-1-[ethylamino(prop-1-en-2-yl)amino]-3-methylbuta-1,3-dienyl]piperidin-1-yl]methanone is C=C(C)/C=C(/C1CCCN(C(=O)c2cnn(C)c2C)C1)N(NCC)C(=C)C.
What is the InChIKey of (1,5-dimethylpyrazol-4-yl)-[3-[(1Z)-1-[ethylamino(prop-1-en-2-yl)amino]-3-methylbuta-1,3-dienyl]piperidin-1-yl]methanone?
The InChIKey is CKLZYYSUGDTVNK-NDENLUEZSA-N. The full InChI is InChI=1S/C21H33N5O/c1-8-22-26(16(4)5)20(12-15(2)3)18-10-9-11-25(14-18)21(27)19-13-23-24(7)17(19)6/h12-13,18,22H,2,4,8-11,14H2,1,3,5-7H3/b20-12-.
What are the key properties of (1,5-dimethylpyrazol-4-yl)-[3-[(1Z)-1-[ethylamino(prop-1-en-2-yl)amino]-3-methylbuta-1,3-dienyl]piperidin-1-yl]methanone?
(1,5-dimethylpyrazol-4-yl)-[3-[(1Z)-1-[ethylamino(prop-1-en-2-yl)amino]-3-methylbuta-1,3-dienyl]piperidin-1-yl]methanone has a molecular weight of 371.53 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5-dimethylpyrazol-4-yl)-[3-[(1Z)-1-[ethylamino(prop-1-en-2-yl)amino]-3-methylbuta-1,3-dienyl]piperidin-1-yl]methanone is sourced from PubChem (CID 144952121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).