6-[4-[(3S)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile

C21H24N6O — CID 146251413

IUPAC6-[4-[(3S)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile
SMILESC=C(/C=C\C=C/C)[C@@H]1CC=NN1C(=O)C1CCN(c2cc(C#N)ncn2)CC1
InChIInChI=1S/C21H24N6O/c1-3-4-5-6-16(2)19-7-10-25-27(19)21(28)17-8-11-26(12-9-17)20-13-18(14-22)23-15-24-20/h3-6,10,13,15,17,19H,2,7-9,11-12H2,1H3/b4-3-,6-5-/t19-/m0/s1
InChIKeyTYYXPEGMXCKMMI-GQXIKBDZSA-N
MW376.46 g/mol
LogP2.84
Rot. Bonds5

About 6-[4-[(3S)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile

6-[4-[(3S)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile (PubChem CID 146251413) has the molecular formula C21H24N6O and a molecular weight of 376.46 g/mol. Its IUPAC name is 6-[4-[(3S)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name6-[4-[(3S)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile
PubChem CID146251413
Molecular FormulaC21H24N6O
Molecular Weight376.46 g/mol
Exact Mass376.20
IUPAC Name6-[4-[(3S)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile
SMILESC=C(/C=C\C=C/C)[C@@H]1CC=NN1C(=O)C1CCN(c2cc(C#N)ncn2)CC1
InChIInChI=1S/C21H24N6O/c1-3-4-5-6-16(2)19-7-10-25-27(19)21(28)17-8-11-26(12-9-17)20-13-18(14-22)23-15-24-20/h3-6,10,13,15,17,19H,2,7-9,11-12H2,1H3/b4-3-,6-5-/t19-/m0/s1
InChIKeyTYYXPEGMXCKMMI-GQXIKBDZSA-N
XLogP2.84
TPSA85.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3S)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile?
The IUPAC name of 6-[4-[(3S)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile (CID 146251413) is 6-[4-[(3S)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile.
What is the SMILES notation for 6-[4-[(3S)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile?
The canonical SMILES for 6-[4-[(3S)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile is C=C(/C=C\C=C/C)[C@@H]1CC=NN1C(=O)C1CCN(c2cc(C#N)ncn2)CC1.
What is the InChIKey of 6-[4-[(3S)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile?
The InChIKey is TYYXPEGMXCKMMI-GQXIKBDZSA-N. The full InChI is InChI=1S/C21H24N6O/c1-3-4-5-6-16(2)19-7-10-25-27(19)21(28)17-8-11-26(12-9-17)20-13-18(14-22)23-15-24-20/h3-6,10,13,15,17,19H,2,7-9,11-12H2,1H3/b4-3-,6-5-/t19-/m0/s1.
What are the key properties of 6-[4-[(3S)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile?
6-[4-[(3S)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile has a molecular weight of 376.46 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(3S)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile is sourced from PubChem (CID 146251413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).