N-tert-butyl-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide

C27H27F2N5O3 — CID 118615276

IUPACN-tert-butyl-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-8-(1-methylpyrazol-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-c1cc(F)cc(F)c1)CO2
InChIInChI=1S/C27H27F2N5O3/c1-27(2,3)33(5)26(35)24-20-14-37-23-13-22(36-6)18(21-7-8-32(4)30-21)12-19(23)25(20)34(31-24)17-10-15(28)9-16(29)11-17/h7-13H,14H2,1-6H3
InChIKeyWLAHUAHXYVAQGN-UHFFFAOYSA-N
MW507.54 g/mol
LogP4.99
Rot. Bonds4

About N-tert-butyl-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide

N-tert-butyl-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 118615276) has the molecular formula C27H27F2N5O3 and a molecular weight of 507.54 g/mol. Its IUPAC name is N-tert-butyl-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID118615276
Molecular FormulaC27H27F2N5O3
Molecular Weight507.54 g/mol
Exact Mass507.21
IUPAC NameN-tert-butyl-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-8-(1-methylpyrazol-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-c1cc(F)cc(F)c1)CO2
InChIInChI=1S/C27H27F2N5O3/c1-27(2,3)33(5)26(35)24-20-14-37-23-13-22(36-6)18(21-7-8-32(4)30-21)12-19(23)25(20)34(31-24)17-10-15(28)9-16(29)11-17/h7-13H,14H2,1-6H3
InChIKeyWLAHUAHXYVAQGN-UHFFFAOYSA-N
XLogP4.99
TPSA74.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of N-tert-butyl-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide (CID 118615276) is N-tert-butyl-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for N-tert-butyl-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for N-tert-butyl-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-8-(1-methylpyrazol-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-c1cc(F)cc(F)c1)CO2.
What is the InChIKey of N-tert-butyl-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is WLAHUAHXYVAQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O3/c1-27(2,3)33(5)26(35)24-20-14-37-23-13-22(36-6)18(21-7-8-32(4)30-21)12-19(23)25(20)34(31-24)17-10-15(28)9-16(29)11-17/h7-13H,14H2,1-6H3.
What are the key properties of N-tert-butyl-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
N-tert-butyl-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 507.54 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 118615276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).