5-(5-tert-butyl-1H-pyrazole-3-carbonyl)-14-chloro-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one

C22H29ClN4O3 — CID 133067769

IUPAC5-(5-tert-butyl-1H-pyrazole-3-carbonyl)-14-chloro-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one
SMILESCN1CCCCN(C(=O)c2cc(C(C)(C)C)[nH]n2)CCOc2ccc(Cl)cc2C1=O
InChIInChI=1S/C22H29ClN4O3/c1-22(2,3)19-14-17(24-25-19)21(29)27-10-6-5-9-26(4)20(28)16-13-15(23)7-8-18(16)30-12-11-27/h7-8,13-14H,5-6,9-12H2,1-4H3,(H,24,25)
InChIKeyCYIDERQMQINGCM-UHFFFAOYSA-N
MW432.95 g/mol
LogP3.75
Rot. Bonds1

About 5-(5-tert-butyl-1H-pyrazole-3-carbonyl)-14-chloro-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one

5-(5-tert-butyl-1H-pyrazole-3-carbonyl)-14-chloro-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one (PubChem CID 133067769) has the molecular formula C22H29ClN4O3 and a molecular weight of 432.95 g/mol. Its IUPAC name is 5-(5-tert-butyl-1H-pyrazole-3-carbonyl)-14-chloro-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one.

Molecular Properties

Compound Name5-(5-tert-butyl-1H-pyrazole-3-carbonyl)-14-chloro-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one
PubChem CID133067769
Molecular FormulaC22H29ClN4O3
Molecular Weight432.95 g/mol
Exact Mass432.19
IUPAC Name5-(5-tert-butyl-1H-pyrazole-3-carbonyl)-14-chloro-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one
SMILESCN1CCCCN(C(=O)c2cc(C(C)(C)C)[nH]n2)CCOc2ccc(Cl)cc2C1=O
InChIInChI=1S/C22H29ClN4O3/c1-22(2,3)19-14-17(24-25-19)21(29)27-10-6-5-9-26(4)20(28)16-13-15(23)7-8-18(16)30-12-11-27/h7-8,13-14H,5-6,9-12H2,1-4H3,(H,24,25)
InChIKeyCYIDERQMQINGCM-UHFFFAOYSA-N
XLogP3.75
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-(5-tert-butyl-1H-pyrazole-3-carbonyl)-14-chloro-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(5-tert-butyl-1H-pyrazole-3-carbonyl)-15-chloro-11-methyl-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one
CID 133069118
14-chloro-10-methyl-5-(1H-pyrazole-5-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one
CID 110064427
14-chloro-10-methyl-5-(2-methylpyrimidine-5-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one
CID 110064426
(5-tert-butyl-1H-pyrazol-3-yl)-piperidin-1-ylmethanone
CID 110848778
14-chloro-10-methyl-5-(quinoline-6-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one
CID 110064448
15-chloro-11-methyl-6-(4-methyl-1,3-thiazole-5-carbonyl)-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one
CID 133069062
14-chloro-10-methyl-5-[3-(2-methylpyrazol-3-yl)propanoyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one
CID 110064446
15-chloro-6-(1-methylpyrazole-3-carbonyl)-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one
CID 133069203
15-chloro-6-[2-[cyclopentyl(methyl)amino]acetyl]-11-methyl-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one
CID 110064607
(14S)-19-chloro-12,15-dimethyl-14-propan-2-yl-7-(1H-pyrazole-5-carbonyl)-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione
CID 133065893
14-chloro-5-[2-(2-methoxyphenyl)acetyl]-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one
CID 133068223
(5-tert-butyl-1H-pyrazol-3-yl)-(3-methylpiperidin-1-yl)methanone
CID 110856017

Frequently Asked Questions

What is the IUPAC name of 5-(5-tert-butyl-1H-pyrazole-3-carbonyl)-14-chloro-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one?
The IUPAC name of 5-(5-tert-butyl-1H-pyrazole-3-carbonyl)-14-chloro-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one (CID 133067769) is 5-(5-tert-butyl-1H-pyrazole-3-carbonyl)-14-chloro-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one.
What is the SMILES notation for 5-(5-tert-butyl-1H-pyrazole-3-carbonyl)-14-chloro-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one?
The canonical SMILES for 5-(5-tert-butyl-1H-pyrazole-3-carbonyl)-14-chloro-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one is CN1CCCCN(C(=O)c2cc(C(C)(C)C)[nH]n2)CCOc2ccc(Cl)cc2C1=O.
What is the InChIKey of 5-(5-tert-butyl-1H-pyrazole-3-carbonyl)-14-chloro-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one?
The InChIKey is CYIDERQMQINGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O3/c1-22(2,3)19-14-17(24-25-19)21(29)27-10-6-5-9-26(4)20(28)16-13-15(23)7-8-18(16)30-12-11-27/h7-8,13-14H,5-6,9-12H2,1-4H3,(H,24,25).
What are the key properties of 5-(5-tert-butyl-1H-pyrazole-3-carbonyl)-14-chloro-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one?
5-(5-tert-butyl-1H-pyrazole-3-carbonyl)-14-chloro-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one has a molecular weight of 432.95 g/mol, XLogP of 3.75, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-tert-butyl-1H-pyrazole-3-carbonyl)-14-chloro-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one is sourced from PubChem (CID 133067769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).