N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-6-methyl-3,4-dihydro-2H-chromene-3-carboxamide

C21H21N3O3 — CID 44571777

IUPACN-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-6-methyl-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCOc1cc(NC(=O)C2COc3ccc(C)cc3C2)ccc1-c1cn[nH]c1
InChIInChI=1S/C21H21N3O3/c1-13-3-6-19-14(7-13)8-15(12-27-19)21(25)24-17-4-5-18(20(9-17)26-2)16-10-22-23-11-16/h3-7,9-11,15H,8,12H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyUOXRTIKWBSTCSB-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.58
Rot. Bonds4

About N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-6-methyl-3,4-dihydro-2H-chromene-3-carboxamide

N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-6-methyl-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 44571777) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-6-methyl-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound NameN-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-6-methyl-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID44571777
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC NameN-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-6-methyl-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCOc1cc(NC(=O)C2COc3ccc(C)cc3C2)ccc1-c1cn[nH]c1
InChIInChI=1S/C21H21N3O3/c1-13-3-6-19-14(7-13)8-15(12-27-19)21(25)24-17-4-5-18(20(9-17)26-2)16-10-22-23-11-16/h3-7,9-11,15H,8,12H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyUOXRTIKWBSTCSB-UHFFFAOYSA-N
XLogP3.58
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-6-methyl-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-6-methyl-3,4-dihydro-2H-chromene-3-carboxamide (CID 44571777) is N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-6-methyl-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-6-methyl-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-6-methyl-3,4-dihydro-2H-chromene-3-carboxamide is COc1cc(NC(=O)C2COc3ccc(C)cc3C2)ccc1-c1cn[nH]c1.
What is the InChIKey of N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-6-methyl-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is UOXRTIKWBSTCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-13-3-6-19-14(7-13)8-15(12-27-19)21(25)24-17-4-5-18(20(9-17)26-2)16-10-22-23-11-16/h3-7,9-11,15H,8,12H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-6-methyl-3,4-dihydro-2H-chromene-3-carboxamide?
N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-6-methyl-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 363.42 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-6-methyl-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 44571777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).