(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

C23H36N4O — CID 136631814

IUPAC(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
SMILESCCCC(CC)(CC)NC(=O)c1cnn2c1N[C@@H](C1C=CC=CC1)CC2(C)C
InChIInChI=1S/C23H36N4O/c1-6-14-23(7-2,8-3)26-21(28)18-16-24-27-20(18)25-19(15-22(27,4)5)17-12-10-9-11-13-17/h9-12,16-17,19,25H,6-8,13-15H2,1-5H3,(H,26,28)/t17?,19-/m1/s1
InChIKeyMGCRCWBNAYZXGD-WHCXFUJUSA-N
MW384.57 g/mol
LogP5.02
Rot. Bonds7

About (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

(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 (PubChem CID 136631814) has the molecular formula C23H36N4O and a molecular weight of 384.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID136631814
Molecular FormulaC23H36N4O
Molecular Weight384.57 g/mol
Exact Mass384.29
IUPAC Name(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
SMILESCCCC(CC)(CC)NC(=O)c1cnn2c1N[C@@H](C1C=CC=CC1)CC2(C)C
InChIInChI=1S/C23H36N4O/c1-6-14-23(7-2,8-3)26-21(28)18-16-24-27-20(18)25-19(15-22(27,4)5)17-12-10-9-11-13-17/h9-12,16-17,19,25H,6-8,13-15H2,1-5H3,(H,26,28)/t17?,19-/m1/s1
InChIKeyMGCRCWBNAYZXGD-WHCXFUJUSA-N
XLogP5.02
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.57
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCC(CC)(CC)NC(=O)c1cnn2c1N[C@@H](C1C=CC=CC1)CC2(C)C.
What is the InChIKey of (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?
The InChIKey is MGCRCWBNAYZXGD-WHCXFUJUSA-N. The full InChI is InChI=1S/C23H36N4O/c1-6-14-23(7-2,8-3)26-21(28)18-16-24-27-20(18)25-19(15-22(27,4)5)17-12-10-9-11-13-17/h9-12,16-17,19,25H,6-8,13-15H2,1-5H3,(H,26,28)/t17?,19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 384.57 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 136631814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).