methyl 2-(2,4-dihydrochromeno[4,3-c]pyrazole-3-carbonylamino)-5-propan-2-yl-1,3-thiazole-4-carboxylate

C19H18N4O4S — CID 75488971

IUPACmethyl 2-(2,4-dihydrochromeno[4,3-c]pyrazole-3-carbonylamino)-5-propan-2-yl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)c2[nH]nc3c2COc2ccccc2-3)sc1C(C)C
InChIInChI=1S/C19H18N4O4S/c1-9(2)16-15(18(25)26-3)20-19(28-16)21-17(24)14-11-8-27-12-7-5-4-6-10(12)13(11)22-23-14/h4-7,9H,8H2,1-3H3,(H,22,23)(H,20,21,24)
InChIKeyQBTZLCXPGSZHEZ-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.59
Rot. Bonds4

About methyl 2-(2,4-dihydrochromeno[4,3-c]pyrazole-3-carbonylamino)-5-propan-2-yl-1,3-thiazole-4-carboxylate

methyl 2-(2,4-dihydrochromeno[4,3-c]pyrazole-3-carbonylamino)-5-propan-2-yl-1,3-thiazole-4-carboxylate (PubChem CID 75488971) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is methyl 2-(2,4-dihydrochromeno[4,3-c]pyrazole-3-carbonylamino)-5-propan-2-yl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,4-dihydrochromeno[4,3-c]pyrazole-3-carbonylamino)-5-propan-2-yl-1,3-thiazole-4-carboxylate
PubChem CID75488971
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Namemethyl 2-(2,4-dihydrochromeno[4,3-c]pyrazole-3-carbonylamino)-5-propan-2-yl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)c2[nH]nc3c2COc2ccccc2-3)sc1C(C)C
InChIInChI=1S/C19H18N4O4S/c1-9(2)16-15(18(25)26-3)20-19(28-16)21-17(24)14-11-8-27-12-7-5-4-6-10(12)13(11)22-23-14/h4-7,9H,8H2,1-3H3,(H,22,23)(H,20,21,24)
InChIKeyQBTZLCXPGSZHEZ-UHFFFAOYSA-N
XLogP3.59
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-(2,4-dihydrochromeno[4,3-c]pyrazole-3-carbonylamino)-5-propan-2-yl-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,4-dihydrochromeno[4,3-c]pyrazole-3-carbonylamino)-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(2,4-dihydrochromeno[4,3-c]pyrazole-3-carbonylamino)-5-propan-2-yl-1,3-thiazole-4-carboxylate (CID 75488971) is methyl 2-(2,4-dihydrochromeno[4,3-c]pyrazole-3-carbonylamino)-5-propan-2-yl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(2,4-dihydrochromeno[4,3-c]pyrazole-3-carbonylamino)-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(2,4-dihydrochromeno[4,3-c]pyrazole-3-carbonylamino)-5-propan-2-yl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NC(=O)c2[nH]nc3c2COc2ccccc2-3)sc1C(C)C.
What is the InChIKey of methyl 2-(2,4-dihydrochromeno[4,3-c]pyrazole-3-carbonylamino)-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The InChIKey is QBTZLCXPGSZHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-9(2)16-15(18(25)26-3)20-19(28-16)21-17(24)14-11-8-27-12-7-5-4-6-10(12)13(11)22-23-14/h4-7,9H,8H2,1-3H3,(H,22,23)(H,20,21,24).
What are the key properties of methyl 2-(2,4-dihydrochromeno[4,3-c]pyrazole-3-carbonylamino)-5-propan-2-yl-1,3-thiazole-4-carboxylate?
methyl 2-(2,4-dihydrochromeno[4,3-c]pyrazole-3-carbonylamino)-5-propan-2-yl-1,3-thiazole-4-carboxylate has a molecular weight of 398.44 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,4-dihydrochromeno[4,3-c]pyrazole-3-carbonylamino)-5-propan-2-yl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 75488971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).