5-(2-chlorophenyl)-2,7,7-trimethyl-4-[3-(4-methylphenyl)pentan-3-yl]-5,6-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C28H35ClN4O — CID 141251804

IUPAC5-(2-chlorophenyl)-2,7,7-trimethyl-4-[3-(4-methylphenyl)pentan-3-yl]-5,6-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCC(CC)(c1ccc(C)cc1)N1c2c(C(N)=O)c(C)nn2C(C)(C)CC1c1ccccc1Cl
InChIInChI=1S/C28H35ClN4O/c1-7-28(8-2,20-15-13-18(3)14-16-20)32-23(21-11-9-10-12-22(21)29)17-27(5,6)33-26(32)24(25(30)34)19(4)31-33/h9-16,23H,7-8,17H2,1-6H3,(H2,30,34)
InChIKeyANCBNVZUKDPPNK-UHFFFAOYSA-N
MW479.07 g/mol
LogP6.65
Rot. Bonds6

About 5-(2-chlorophenyl)-2,7,7-trimethyl-4-[3-(4-methylphenyl)pentan-3-yl]-5,6-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide

5-(2-chlorophenyl)-2,7,7-trimethyl-4-[3-(4-methylphenyl)pentan-3-yl]-5,6-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 141251804) has the molecular formula C28H35ClN4O and a molecular weight of 479.07 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-2,7,7-trimethyl-4-[3-(4-methylphenyl)pentan-3-yl]-5,6-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-(2-chlorophenyl)-2,7,7-trimethyl-4-[3-(4-methylphenyl)pentan-3-yl]-5,6-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID141251804
Molecular FormulaC28H35ClN4O
Molecular Weight479.07 g/mol
Exact Mass478.25
IUPAC Name5-(2-chlorophenyl)-2,7,7-trimethyl-4-[3-(4-methylphenyl)pentan-3-yl]-5,6-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCC(CC)(c1ccc(C)cc1)N1c2c(C(N)=O)c(C)nn2C(C)(C)CC1c1ccccc1Cl
InChIInChI=1S/C28H35ClN4O/c1-7-28(8-2,20-15-13-18(3)14-16-20)32-23(21-11-9-10-12-22(21)29)17-27(5,6)33-26(32)24(25(30)34)19(4)31-33/h9-16,23H,7-8,17H2,1-6H3,(H2,30,34)
InChIKeyANCBNVZUKDPPNK-UHFFFAOYSA-N
XLogP6.65
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.07
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5S)-5-(2-chlorophenyl)-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-3-ethyl-3-(4-methylphenyl)pentan-1-one
CID 159619425
3-ethyl-3-(4-methylphenyl)-1-(4,7,7-trimethyl-5-phenyl-5,6-dihydropyrazolo[1,5-a]pyrimidin-3-yl)pentan-1-one
CID 160690825
1-[3-(2-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 46030804
diethyl 2-(2-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 12641252
(5R)-N-[(2R)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-(4-ethylphenyl)-1-oxobutan-2-yl]-2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyridine-3-carboxamide
CID 150167964
1-[(5R)-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-3-ethyl-3-(4-methylphenyl)pentan-1-one
CID 147525312
ethyl 4-(2-chlorophenyl)-3,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-2-carboxylate
CID 11840251
1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 56816814
1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 94627552
1-[(3S)-3-(2-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 93228456
1-[(3R)-3-(2-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 93228457
3,3-diethyl-1-(2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)hexan-1-one
CID 161318062

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-2,7,7-trimethyl-4-[3-(4-methylphenyl)pentan-3-yl]-5,6-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-(2-chlorophenyl)-2,7,7-trimethyl-4-[3-(4-methylphenyl)pentan-3-yl]-5,6-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 141251804) is 5-(2-chlorophenyl)-2,7,7-trimethyl-4-[3-(4-methylphenyl)pentan-3-yl]-5,6-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-(2-chlorophenyl)-2,7,7-trimethyl-4-[3-(4-methylphenyl)pentan-3-yl]-5,6-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-(2-chlorophenyl)-2,7,7-trimethyl-4-[3-(4-methylphenyl)pentan-3-yl]-5,6-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CCC(CC)(c1ccc(C)cc1)N1c2c(C(N)=O)c(C)nn2C(C)(C)CC1c1ccccc1Cl.
What is the InChIKey of 5-(2-chlorophenyl)-2,7,7-trimethyl-4-[3-(4-methylphenyl)pentan-3-yl]-5,6-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is ANCBNVZUKDPPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN4O/c1-7-28(8-2,20-15-13-18(3)14-16-20)32-23(21-11-9-10-12-22(21)29)17-27(5,6)33-26(32)24(25(30)34)19(4)31-33/h9-16,23H,7-8,17H2,1-6H3,(H2,30,34).
What are the key properties of 5-(2-chlorophenyl)-2,7,7-trimethyl-4-[3-(4-methylphenyl)pentan-3-yl]-5,6-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-(2-chlorophenyl)-2,7,7-trimethyl-4-[3-(4-methylphenyl)pentan-3-yl]-5,6-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 479.07 g/mol, XLogP of 6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-2,7,7-trimethyl-4-[3-(4-methylphenyl)pentan-3-yl]-5,6-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 141251804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).