N-(2,2-dimethylpropyl)-7-methoxy-8-(1-methylimidazol-4-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide

C25H27N5O3S — CID 155250005

IUPACN-(2,2-dimethylpropyl)-7-methoxy-8-(1-methylimidazol-4-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCOc1cc2c(cc1-c1cn(C)cn1)-c1c(c(C(=O)NCC(C)(C)C)nn1-c1ccsc1)CO2
InChIInChI=1S/C25H27N5O3S/c1-25(2,3)13-26-24(31)22-18-11-33-21-9-20(32-5)16(19-10-29(4)14-27-19)8-17(21)23(18)30(28-22)15-6-7-34-12-15/h6-10,12,14H,11,13H2,1-5H3,(H,26,31)
InChIKeyKOVLFRARUQZUSR-UHFFFAOYSA-N
MW477.59 g/mol
LogP4.68
Rot. Bonds5

About N-(2,2-dimethylpropyl)-7-methoxy-8-(1-methylimidazol-4-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide

N-(2,2-dimethylpropyl)-7-methoxy-8-(1-methylimidazol-4-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 155250005) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-7-methoxy-8-(1-methylimidazol-4-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-7-methoxy-8-(1-methylimidazol-4-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID155250005
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC NameN-(2,2-dimethylpropyl)-7-methoxy-8-(1-methylimidazol-4-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCOc1cc2c(cc1-c1cn(C)cn1)-c1c(c(C(=O)NCC(C)(C)C)nn1-c1ccsc1)CO2
InChIInChI=1S/C25H27N5O3S/c1-25(2,3)13-26-24(31)22-18-11-33-21-9-20(32-5)16(19-10-29(4)14-27-19)8-17(21)23(18)30(28-22)15-6-7-34-12-15/h6-10,12,14H,11,13H2,1-5H3,(H,26,31)
InChIKeyKOVLFRARUQZUSR-UHFFFAOYSA-N
XLogP4.68
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-7-methoxy-8-(1-methylimidazol-4-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of N-(2,2-dimethylpropyl)-7-methoxy-8-(1-methylimidazol-4-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (CID 155250005) is N-(2,2-dimethylpropyl)-7-methoxy-8-(1-methylimidazol-4-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for N-(2,2-dimethylpropyl)-7-methoxy-8-(1-methylimidazol-4-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for N-(2,2-dimethylpropyl)-7-methoxy-8-(1-methylimidazol-4-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is COc1cc2c(cc1-c1cn(C)cn1)-c1c(c(C(=O)NCC(C)(C)C)nn1-c1ccsc1)CO2.
What is the InChIKey of N-(2,2-dimethylpropyl)-7-methoxy-8-(1-methylimidazol-4-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is KOVLFRARUQZUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-25(2,3)13-26-24(31)22-18-11-33-21-9-20(32-5)16(19-10-29(4)14-27-19)8-17(21)23(18)30(28-22)15-6-7-34-12-15/h6-10,12,14H,11,13H2,1-5H3,(H,26,31).
What are the key properties of N-(2,2-dimethylpropyl)-7-methoxy-8-(1-methylimidazol-4-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
N-(2,2-dimethylpropyl)-7-methoxy-8-(1-methylimidazol-4-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 477.59 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-7-methoxy-8-(1-methylimidazol-4-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 155250005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).