5-cyclohepta-1,3,6-trien-1-yl-7-ethyl-7-propyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C19H25N3O2 — CID 137203657

IUPAC5-cyclohepta-1,3,6-trien-1-yl-7-ethyl-7-propyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCCCC1(CC)CC(C2=CC=CCC=C2)Nc2c(C(=O)O)cnn21
InChIInChI=1S/C19H25N3O2/c1-3-11-19(4-2)12-16(14-9-7-5-6-8-10-14)21-17-15(18(23)24)13-20-22(17)19/h5,7-10,13,16,21H,3-4,6,11-12H2,1-2H3,(H,23,24)
InChIKeyGBXGERAIBHZHKA-UHFFFAOYSA-N
MW327.43 g/mol
LogP4.11
Rot. Bonds5

About 5-cyclohepta-1,3,6-trien-1-yl-7-ethyl-7-propyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

5-cyclohepta-1,3,6-trien-1-yl-7-ethyl-7-propyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 137203657) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 5-cyclohepta-1,3,6-trien-1-yl-7-ethyl-7-propyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name5-cyclohepta-1,3,6-trien-1-yl-7-ethyl-7-propyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID137203657
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name5-cyclohepta-1,3,6-trien-1-yl-7-ethyl-7-propyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCCCC1(CC)CC(C2=CC=CCC=C2)Nc2c(C(=O)O)cnn21
InChIInChI=1S/C19H25N3O2/c1-3-11-19(4-2)12-16(14-9-7-5-6-8-10-14)21-17-15(18(23)24)13-20-22(17)19/h5,7-10,13,16,21H,3-4,6,11-12H2,1-2H3,(H,23,24)
InChIKeyGBXGERAIBHZHKA-UHFFFAOYSA-N
XLogP4.11
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-cyclohepta-1,3,6-trien-1-yl-7-ethyl-7-propyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid with MolForge

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Related Compounds

5-(2-fluorophenyl)-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 136071220
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-dimethyl-5-(2-methylphenyl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 136071883

Frequently Asked Questions

What is the IUPAC name of 5-cyclohepta-1,3,6-trien-1-yl-7-ethyl-7-propyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 5-cyclohepta-1,3,6-trien-1-yl-7-ethyl-7-propyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 137203657) is 5-cyclohepta-1,3,6-trien-1-yl-7-ethyl-7-propyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 5-cyclohepta-1,3,6-trien-1-yl-7-ethyl-7-propyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 5-cyclohepta-1,3,6-trien-1-yl-7-ethyl-7-propyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is CCCC1(CC)CC(C2=CC=CCC=C2)Nc2c(C(=O)O)cnn21.
What is the InChIKey of 5-cyclohepta-1,3,6-trien-1-yl-7-ethyl-7-propyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is GBXGERAIBHZHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-3-11-19(4-2)12-16(14-9-7-5-6-8-10-14)21-17-15(18(23)24)13-20-22(17)19/h5,7-10,13,16,21H,3-4,6,11-12H2,1-2H3,(H,23,24).
What are the key properties of 5-cyclohepta-1,3,6-trien-1-yl-7-ethyl-7-propyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
5-cyclohepta-1,3,6-trien-1-yl-7-ethyl-7-propyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 327.43 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohepta-1,3,6-trien-1-yl-7-ethyl-7-propyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 137203657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).