N-tert-butyl-7-methoxy-N-methyl-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide

C25H27N5O3S — CID 87056356

IUPACN-tert-butyl-7-methoxy-N-methyl-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCOc1cc2c(cc1-c1ccn(C)n1)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1ccsc1)CO2
InChIInChI=1S/C25H27N5O3S/c1-25(2,3)29(5)24(31)22-18-13-33-21-12-20(32-6)16(19-7-9-28(4)26-19)11-17(21)23(18)30(27-22)15-8-10-34-14-15/h7-12,14H,13H2,1-6H3
InChIKeyXTWQZYINUPFKCB-UHFFFAOYSA-N
MW477.59 g/mol
LogP4.77
Rot. Bonds4

About N-tert-butyl-7-methoxy-N-methyl-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide

N-tert-butyl-7-methoxy-N-methyl-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 87056356) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is N-tert-butyl-7-methoxy-N-methyl-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-7-methoxy-N-methyl-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID87056356
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC NameN-tert-butyl-7-methoxy-N-methyl-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCOc1cc2c(cc1-c1ccn(C)n1)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1ccsc1)CO2
InChIInChI=1S/C25H27N5O3S/c1-25(2,3)29(5)24(31)22-18-13-33-21-12-20(32-6)16(19-7-9-28(4)26-19)11-17(21)23(18)30(27-22)15-8-10-34-14-15/h7-12,14H,13H2,1-6H3
InChIKeyXTWQZYINUPFKCB-UHFFFAOYSA-N
XLogP4.77
TPSA74.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-7-methoxy-N-methyl-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of N-tert-butyl-7-methoxy-N-methyl-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (CID 87056356) is N-tert-butyl-7-methoxy-N-methyl-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for N-tert-butyl-7-methoxy-N-methyl-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for N-tert-butyl-7-methoxy-N-methyl-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is COc1cc2c(cc1-c1ccn(C)n1)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1ccsc1)CO2.
What is the InChIKey of N-tert-butyl-7-methoxy-N-methyl-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is XTWQZYINUPFKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-25(2,3)29(5)24(31)22-18-13-33-21-12-20(32-6)16(19-7-9-28(4)26-19)11-17(21)23(18)30(27-22)15-8-10-34-14-15/h7-12,14H,13H2,1-6H3.
What are the key properties of N-tert-butyl-7-methoxy-N-methyl-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
N-tert-butyl-7-methoxy-N-methyl-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 477.59 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-7-methoxy-N-methyl-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 87056356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).