methyl 3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylate

C21H19N3O4 — CID 44571469

IUPACmethyl 3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1)CO2
InChIInChI=1S/C21H19N3O4/c1-27-21(26)14-4-7-19-15(8-14)9-16(12-28-19)20(25)24-18-5-2-13(3-6-18)17-10-22-23-11-17/h2-8,10-11,16H,9,12H2,1H3,(H,22,23)(H,24,25)
InChIKeyHBBGZXQWDINZIA-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.05
Rot. Bonds4

About methyl 3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylate

methyl 3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylate (PubChem CID 44571469) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is methyl 3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylate
PubChem CID44571469
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Namemethyl 3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1)CO2
InChIInChI=1S/C21H19N3O4/c1-27-21(26)14-4-7-19-15(8-14)9-16(12-28-19)20(25)24-18-5-2-13(3-6-18)17-10-22-23-11-17/h2-8,10-11,16H,9,12H2,1H3,(H,22,23)(H,24,25)
InChIKeyHBBGZXQWDINZIA-UHFFFAOYSA-N
XLogP3.05
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylate?
The IUPAC name of methyl 3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylate (CID 44571469) is methyl 3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylate.
What is the SMILES notation for methyl 3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylate?
The canonical SMILES for methyl 3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylate is COC(=O)c1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1)CO2.
What is the InChIKey of methyl 3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylate?
The InChIKey is HBBGZXQWDINZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-27-21(26)14-4-7-19-15(8-14)9-16(12-28-19)20(25)24-18-5-2-13(3-6-18)17-10-22-23-11-17/h2-8,10-11,16H,9,12H2,1H3,(H,22,23)(H,24,25).
What are the key properties of methyl 3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylate?
methyl 3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylate has a molecular weight of 377.40 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylate is sourced from PubChem (CID 44571469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).