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

C28H30FN5O4 — CID 118615863

IUPACN-tert-butyl-1-(3-fluoro-5-methoxyphenyl)-7-methoxy-N-methyl-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCOc1cc(F)cc(-n2nc(C(=O)N(C)C(C)(C)C)c3c2-c2cc(-c4ccn(C)n4)c(OC)cc2OC3)c1
InChIInChI=1S/C28H30FN5O4/c1-28(2,3)33(5)27(35)25-21-15-38-24-14-23(37-7)19(22-8-9-32(4)30-22)13-20(24)26(21)34(31-25)17-10-16(29)11-18(12-17)36-6/h8-14H,15H2,1-7H3
InChIKeyZZMSYNKEFCPANY-UHFFFAOYSA-N
MW519.58 g/mol
LogP4.86
Rot. Bonds5

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

N-tert-butyl-1-(3-fluoro-5-methoxyphenyl)-7-methoxy-N-methyl-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 118615863) has the molecular formula C28H30FN5O4 and a molecular weight of 519.58 g/mol. Its IUPAC name is N-tert-butyl-1-(3-fluoro-5-methoxyphenyl)-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-fluoro-5-methoxyphenyl)-7-methoxy-N-methyl-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID118615863
Molecular FormulaC28H30FN5O4
Molecular Weight519.58 g/mol
Exact Mass519.23
IUPAC NameN-tert-butyl-1-(3-fluoro-5-methoxyphenyl)-7-methoxy-N-methyl-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCOc1cc(F)cc(-n2nc(C(=O)N(C)C(C)(C)C)c3c2-c2cc(-c4ccn(C)n4)c(OC)cc2OC3)c1
InChIInChI=1S/C28H30FN5O4/c1-28(2,3)33(5)27(35)25-21-15-38-24-14-23(37-7)19(22-8-9-32(4)30-22)13-20(24)26(21)34(31-25)17-10-16(29)11-18(12-17)36-6/h8-14H,15H2,1-7H3
InChIKeyZZMSYNKEFCPANY-UHFFFAOYSA-N
XLogP4.86
TPSA83.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.58
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-(3-fluoro-5-methoxyphenyl)-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-fluoro-5-methoxyphenyl)-7-methoxy-N-methyl-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide (CID 118615863) is N-tert-butyl-1-(3-fluoro-5-methoxyphenyl)-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-fluoro-5-methoxyphenyl)-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-fluoro-5-methoxyphenyl)-7-methoxy-N-methyl-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide is COc1cc(F)cc(-n2nc(C(=O)N(C)C(C)(C)C)c3c2-c2cc(-c4ccn(C)n4)c(OC)cc2OC3)c1.
What is the InChIKey of N-tert-butyl-1-(3-fluoro-5-methoxyphenyl)-7-methoxy-N-methyl-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is ZZMSYNKEFCPANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O4/c1-28(2,3)33(5)27(35)25-21-15-38-24-14-23(37-7)19(22-8-9-32(4)30-22)13-20(24)26(21)34(31-25)17-10-16(29)11-18(12-17)36-6/h8-14H,15H2,1-7H3.
What are the key properties of N-tert-butyl-1-(3-fluoro-5-methoxyphenyl)-7-methoxy-N-methyl-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
N-tert-butyl-1-(3-fluoro-5-methoxyphenyl)-7-methoxy-N-methyl-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 519.58 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-(3-fluoro-5-methoxyphenyl)-7-methoxy-N-methyl-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 118615863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).