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

C22H22N4O3S — CID 140808239

IUPACN-tert-butyl-8-isocyano-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILES[C-]#[N+]c1cc2c(cc1OC)OCc1c(C(=O)N(C)C(C)(C)C)nn(-c3ccsc3)c1-2
InChIInChI=1S/C22H22N4O3S/c1-22(2,3)25(5)21(27)19-15-11-29-17-10-18(28-6)16(23-4)9-14(17)20(15)26(24-19)13-7-8-30-12-13/h7-10,12H,11H2,1-3,5-6H3
InChIKeyBDCCMBXZVCTEOX-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.92
Rot. Bonds3

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

N-tert-butyl-8-isocyano-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 140808239) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-tert-butyl-8-isocyano-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-8-isocyano-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID140808239
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC NameN-tert-butyl-8-isocyano-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILES[C-]#[N+]c1cc2c(cc1OC)OCc1c(C(=O)N(C)C(C)(C)C)nn(-c3ccsc3)c1-2
InChIInChI=1S/C22H22N4O3S/c1-22(2,3)25(5)21(27)19-15-11-29-17-10-18(28-6)16(23-4)9-14(17)20(15)26(24-19)13-7-8-30-12-13/h7-10,12H,11H2,1-3,5-6H3
InChIKeyBDCCMBXZVCTEOX-UHFFFAOYSA-N
XLogP4.92
TPSA60.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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
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-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
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-(3-amino-3-oxoprop-1-ynyl)-N-ethyl-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 130404245
N-tert-butyl-1-(3,5-dimethoxyphenyl)-7-methoxy-N-methyl-8-(1H-pyrrol-3-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 118615248
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
N-(2,2-dimethylpropyl)-7-methoxy-8-(1H-pyrazol-4-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 87056901
CID 174012635
CID 174012635
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-8-isocyano-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of N-tert-butyl-8-isocyano-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (CID 140808239) is N-tert-butyl-8-isocyano-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for N-tert-butyl-8-isocyano-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for N-tert-butyl-8-isocyano-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is [C-]#[N+]c1cc2c(cc1OC)OCc1c(C(=O)N(C)C(C)(C)C)nn(-c3ccsc3)c1-2.
What is the InChIKey of N-tert-butyl-8-isocyano-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is BDCCMBXZVCTEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-22(2,3)25(5)21(27)19-15-11-29-17-10-18(28-6)16(23-4)9-14(17)20(15)26(24-19)13-7-8-30-12-13/h7-10,12H,11H2,1-3,5-6H3.
What are the key properties of N-tert-butyl-8-isocyano-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
N-tert-butyl-8-isocyano-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 422.51 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-8-isocyano-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 140808239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).