3-[(4-tert-butylbenzoyl)amino]-N-(2,6-diethylphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide

C27H33N5O2 — CID 11167062

IUPAC3-[(4-tert-butylbenzoyl)amino]-N-(2,6-diethylphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide
SMILESCCc1cccc(CC)c1NC(=O)N1Cc2[nH]nc(NC(=O)c3ccc(C(C)(C)C)cc3)c2C1
InChIInChI=1S/C27H33N5O2/c1-6-17-9-8-10-18(7-2)23(17)28-26(34)32-15-21-22(16-32)30-31-24(21)29-25(33)19-11-13-20(14-12-19)27(3,4)5/h8-14H,6-7,15-16H2,1-5H3,(H,28,34)(H2,29,30,31,33)
InChIKeyUCRPVICLPLVRAG-UHFFFAOYSA-N
MW459.59 g/mol
LogP5.63
Rot. Bonds5

About 3-[(4-tert-butylbenzoyl)amino]-N-(2,6-diethylphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide

3-[(4-tert-butylbenzoyl)amino]-N-(2,6-diethylphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide (PubChem CID 11167062) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 3-[(4-tert-butylbenzoyl)amino]-N-(2,6-diethylphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[(4-tert-butylbenzoyl)amino]-N-(2,6-diethylphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide
PubChem CID11167062
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC Name3-[(4-tert-butylbenzoyl)amino]-N-(2,6-diethylphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide
SMILESCCc1cccc(CC)c1NC(=O)N1Cc2[nH]nc(NC(=O)c3ccc(C(C)(C)C)cc3)c2C1
InChIInChI=1S/C27H33N5O2/c1-6-17-9-8-10-18(7-2)23(17)28-26(34)32-15-21-22(16-32)30-31-24(21)29-25(33)19-11-13-20(14-12-19)27(3,4)5/h8-14H,6-7,15-16H2,1-5H3,(H,28,34)(H2,29,30,31,33)
InChIKeyUCRPVICLPLVRAG-UHFFFAOYSA-N
XLogP5.63
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylbenzoyl)amino]-N-(2,6-diethylphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide?
The IUPAC name of 3-[(4-tert-butylbenzoyl)amino]-N-(2,6-diethylphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide (CID 11167062) is 3-[(4-tert-butylbenzoyl)amino]-N-(2,6-diethylphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide.
What is the SMILES notation for 3-[(4-tert-butylbenzoyl)amino]-N-(2,6-diethylphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide?
The canonical SMILES for 3-[(4-tert-butylbenzoyl)amino]-N-(2,6-diethylphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide is CCc1cccc(CC)c1NC(=O)N1Cc2[nH]nc(NC(=O)c3ccc(C(C)(C)C)cc3)c2C1.
What is the InChIKey of 3-[(4-tert-butylbenzoyl)amino]-N-(2,6-diethylphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide?
The InChIKey is UCRPVICLPLVRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-6-17-9-8-10-18(7-2)23(17)28-26(34)32-15-21-22(16-32)30-31-24(21)29-25(33)19-11-13-20(14-12-19)27(3,4)5/h8-14H,6-7,15-16H2,1-5H3,(H,28,34)(H2,29,30,31,33).
What are the key properties of 3-[(4-tert-butylbenzoyl)amino]-N-(2,6-diethylphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide?
3-[(4-tert-butylbenzoyl)amino]-N-(2,6-diethylphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide has a molecular weight of 459.59 g/mol, XLogP of 5.63, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylbenzoyl)amino]-N-(2,6-diethylphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide is sourced from PubChem (CID 11167062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).