N-tert-butyl-4-methoxy-N-methyl-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide

C25H29N3O3S — CID 175742957

IUPACN-tert-butyl-4-methoxy-N-methyl-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCOC1Oc2ccc(C=C(C)C)cc2-c2c1c(C(=O)N(C)C(C)(C)C)nn2-c1ccsc1
InChIInChI=1S/C25H29N3O3S/c1-15(2)12-16-8-9-19-18(13-16)22-20(24(30-7)31-19)21(23(29)27(6)25(3,4)5)26-28(22)17-10-11-32-14-17/h8-14,24H,1-7H3
InChIKeyIJFVSYQRVIXSRO-UHFFFAOYSA-N
MW451.59 g/mol
LogP5.93
Rot. Bonds4

About N-tert-butyl-4-methoxy-N-methyl-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide

N-tert-butyl-4-methoxy-N-methyl-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 175742957) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is N-tert-butyl-4-methoxy-N-methyl-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-methoxy-N-methyl-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID175742957
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC NameN-tert-butyl-4-methoxy-N-methyl-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCOC1Oc2ccc(C=C(C)C)cc2-c2c1c(C(=O)N(C)C(C)(C)C)nn2-c1ccsc1
InChIInChI=1S/C25H29N3O3S/c1-15(2)12-16-8-9-19-18(13-16)22-20(24(30-7)31-19)21(23(29)27(6)25(3,4)5)26-28(22)17-10-11-32-14-17/h8-14,24H,1-7H3
InChIKeyIJFVSYQRVIXSRO-UHFFFAOYSA-N
XLogP5.93
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.59
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-methoxy-8-(2-methylprop-1-enyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 175742966
N-(1,3-dihydroxy-2-methylpropan-2-yl)-4-methoxy-N-methyl-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 175742991
N-tert-butyl-8-isocyano-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 140808239
N-tert-butyl-8-methoxy-N-methyl-9-(2-methylpropyl)-1-thiophen-3-yl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide
CID 144767177
N-tert-butyl-7-methoxy-N-methyl-8-pyrimidin-5-yl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 87056510
N-tert-butyl-8-(1-hydroxypropan-2-yloxy)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 118615219
7-methoxy-8-(2-methylprop-1-enyl)-N-[2-methyl-1-(trideuteriomethoxy)propan-2-yl]-1-thiophen-3-yl-N-(trideuteriomethyl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 121368646
8-bromo-N-tert-butyl-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide;8-bromo-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid;N,2-dimethylpropan-2-amine;methane
CID 158572851
N-tert-butyl-8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 87056434
N-(2-aminoethyl)-7-methoxy-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 144766983
3-ethyl-7-methoxy-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[4,3-c]pyrazole
CID 142730350
N-(2,2-dimethylpropyl)-7-methoxy-8-(5-methyl-1H-pyrazol-4-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 155249982

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-methoxy-N-methyl-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of N-tert-butyl-4-methoxy-N-methyl-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (CID 175742957) is N-tert-butyl-4-methoxy-N-methyl-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for N-tert-butyl-4-methoxy-N-methyl-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for N-tert-butyl-4-methoxy-N-methyl-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is COC1Oc2ccc(C=C(C)C)cc2-c2c1c(C(=O)N(C)C(C)(C)C)nn2-c1ccsc1.
What is the InChIKey of N-tert-butyl-4-methoxy-N-methyl-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is IJFVSYQRVIXSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-15(2)12-16-8-9-19-18(13-16)22-20(24(30-7)31-19)21(23(29)27(6)25(3,4)5)26-28(22)17-10-11-32-14-17/h8-14,24H,1-7H3.
What are the key properties of N-tert-butyl-4-methoxy-N-methyl-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
N-tert-butyl-4-methoxy-N-methyl-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 451.59 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-methoxy-N-methyl-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 175742957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).