[7-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanol

C21H25N3O — CID 137203655

IUPAC[7-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanol
SMILESC=C(/C=C\C=C/C)CC1CC(c2ccccc2)Nc2c(CO)cnn21
InChIInChI=1S/C21H25N3O/c1-3-4-6-9-16(2)12-19-13-20(17-10-7-5-8-11-17)23-21-18(15-25)14-22-24(19)21/h3-11,14,19-20,23,25H,2,12-13,15H2,1H3/b4-3-,9-6-
InChIKeyPCKMCYIYOOVHFW-UBCGXMOYSA-N
MW335.45 g/mol
LogP4.55
Rot. Bonds6

About [7-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanol

[7-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanol (PubChem CID 137203655) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is [7-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanol.

Molecular Properties

Compound Name[7-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanol
PubChem CID137203655
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name[7-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanol
SMILESC=C(/C=C\C=C/C)CC1CC(c2ccccc2)Nc2c(CO)cnn21
InChIInChI=1S/C21H25N3O/c1-3-4-6-9-16(2)12-19-13-20(17-10-7-5-8-11-17)23-21-18(15-25)14-22-24(19)21/h3-11,14,19-20,23,25H,2,12-13,15H2,1H3/b4-3-,9-6-
InChIKeyPCKMCYIYOOVHFW-UBCGXMOYSA-N
XLogP4.55
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-((4-(benzylamino)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino)propan-1-ol
CID 7216330
5-Phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 3849689
(5R,7S)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 135567083
5-(P-Tolyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-A]pyrimidine-3-carboxylic acid
CID 3134014
1-phenyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-ylmethyl)cyclobutan-1-amine
CID 136196636
[2-[(4,5,6,7-Tetrahydropyrazolo[1,5-a]pyrimidin-6-ylmethylamino)methyl]phenyl]methanol
CID 136263612
3-[[6-[[(2R)-2-amino-2-phenylethyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
CID 155414440
5-Phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 4767593
5-(p-Tolyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 4767871
7-(Difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 4773045
7-(Difluoromethyl)-5-(4-ethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-A]pyrimidin-3-YL cyanide
CID 4773264
7-(Difluoromethyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-A]pyrimidine
CID 4773470

Frequently Asked Questions

What is the IUPAC name of [7-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanol?
The IUPAC name of [7-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanol (CID 137203655) is [7-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanol.
What is the SMILES notation for [7-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanol?
The canonical SMILES for [7-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanol is C=C(/C=C\C=C/C)CC1CC(c2ccccc2)Nc2c(CO)cnn21.
What is the InChIKey of [7-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanol?
The InChIKey is PCKMCYIYOOVHFW-UBCGXMOYSA-N. The full InChI is InChI=1S/C21H25N3O/c1-3-4-6-9-16(2)12-19-13-20(17-10-7-5-8-11-17)23-21-18(15-25)14-22-24(19)21/h3-11,14,19-20,23,25H,2,12-13,15H2,1H3/b4-3-,9-6-.
What are the key properties of [7-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanol?
[7-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanol has a molecular weight of 335.45 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanol is sourced from PubChem (CID 137203655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).