7,7-dimethyl-5-[(3E,5Z)-5-methylocta-3,5-dien-4-yl]-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C18H27N3O2 — CID 142866644

IUPAC7,7-dimethyl-5-[(3E,5Z)-5-methylocta-3,5-dien-4-yl]-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCC/C=C(C)\C(=C/CC)C1CC(C)(C)n2ncc(C(=O)O)c2N1
InChIInChI=1S/C18H27N3O2/c1-6-8-12(3)13(9-7-2)15-10-18(4,5)21-16(20-15)14(11-19-21)17(22)23/h8-9,11,15,20H,6-7,10H2,1-5H3,(H,22,23)/b12-8-,13-9+
InChIKeyNROOIWBFFXQIAX-QRBCZBMESA-N
MW317.43 g/mol
LogP4.19
Rot. Bonds5

About 7,7-dimethyl-5-[(3E,5Z)-5-methylocta-3,5-dien-4-yl]-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

7,7-dimethyl-5-[(3E,5Z)-5-methylocta-3,5-dien-4-yl]-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 142866644) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 7,7-dimethyl-5-[(3E,5Z)-5-methylocta-3,5-dien-4-yl]-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name7,7-dimethyl-5-[(3E,5Z)-5-methylocta-3,5-dien-4-yl]-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID142866644
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name7,7-dimethyl-5-[(3E,5Z)-5-methylocta-3,5-dien-4-yl]-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCC/C=C(C)\C(=C/CC)C1CC(C)(C)n2ncc(C(=O)O)c2N1
InChIInChI=1S/C18H27N3O2/c1-6-8-12(3)13(9-7-2)15-10-18(4,5)21-16(20-15)14(11-19-21)17(22)23/h8-9,11,15,20H,6-7,10H2,1-5H3,(H,22,23)/b12-8-,13-9+
InChIKeyNROOIWBFFXQIAX-QRBCZBMESA-N
XLogP4.19
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7,7-dimethyl-5-[(3E,5Z)-5-methylocta-3,5-dien-4-yl]-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid with MolForge

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Related Compounds

5-(2H-azepin-6-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 137203630
1-[5-[(2Z,4Z)-1-fluorohepta-2,4-dien-2-yl]-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
CID 137203639
5-[(3E,5Z)-nona-1,3,5-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 137203710
5-(4-Methoxycyclohepta-3,5-dien-1-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 137203711
5-[(3E,6Z)-deca-1,3,6-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 137203712
ethyl 5-[(3E,6Z)-7-methylnona-3,6,8-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 142866517
ethyl 5-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 142866573
(-)-7,7-Dimethyl-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a)pyrimidine-3-carboxylic acid
CID 136059336
(5R)-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 136059367
(5S)-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 136059368
7,7-diethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 136071982
(5R)-5-cyclohexa-2,4-dien-1-yl-N-(3-ethylhexan-3-yl)-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136631814

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-5-[(3E,5Z)-5-methylocta-3,5-dien-4-yl]-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 7,7-dimethyl-5-[(3E,5Z)-5-methylocta-3,5-dien-4-yl]-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 142866644) is 7,7-dimethyl-5-[(3E,5Z)-5-methylocta-3,5-dien-4-yl]-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 7,7-dimethyl-5-[(3E,5Z)-5-methylocta-3,5-dien-4-yl]-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 7,7-dimethyl-5-[(3E,5Z)-5-methylocta-3,5-dien-4-yl]-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is CC/C=C(C)\C(=C/CC)C1CC(C)(C)n2ncc(C(=O)O)c2N1.
What is the InChIKey of 7,7-dimethyl-5-[(3E,5Z)-5-methylocta-3,5-dien-4-yl]-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is NROOIWBFFXQIAX-QRBCZBMESA-N. The full InChI is InChI=1S/C18H27N3O2/c1-6-8-12(3)13(9-7-2)15-10-18(4,5)21-16(20-15)14(11-19-21)17(22)23/h8-9,11,15,20H,6-7,10H2,1-5H3,(H,22,23)/b12-8-,13-9+.
What are the key properties of 7,7-dimethyl-5-[(3E,5Z)-5-methylocta-3,5-dien-4-yl]-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
7,7-dimethyl-5-[(3E,5Z)-5-methylocta-3,5-dien-4-yl]-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 317.43 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-5-[(3E,5Z)-5-methylocta-3,5-dien-4-yl]-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 142866644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).