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

C20H18ClN3O3 — CID 44571731

IUPAC6-chloro-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCOc1cc(NC(=O)C2COc3ccc(Cl)cc3C2)ccc1-c1cn[nH]c1
InChIInChI=1S/C20H18ClN3O3/c1-26-19-8-16(3-4-17(19)14-9-22-23-10-14)24-20(25)13-6-12-7-15(21)2-5-18(12)27-11-13/h2-5,7-10,13H,6,11H2,1H3,(H,22,23)(H,24,25)
InChIKeyAHRBXUXOSXBPRZ-UHFFFAOYSA-N
MW383.84 g/mol
LogP3.93
Rot. Bonds4

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

6-chloro-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 44571731) has the molecular formula C20H18ClN3O3 and a molecular weight of 383.84 g/mol. Its IUPAC name is 6-chloro-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID44571731
Molecular FormulaC20H18ClN3O3
Molecular Weight383.84 g/mol
Exact Mass383.10
IUPAC Name6-chloro-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCOc1cc(NC(=O)C2COc3ccc(Cl)cc3C2)ccc1-c1cn[nH]c1
InChIInChI=1S/C20H18ClN3O3/c1-26-19-8-16(3-4-17(19)14-9-22-23-10-14)24-20(25)13-6-12-7-15(21)2-5-18(12)27-11-13/h2-5,7-10,13H,6,11H2,1H3,(H,22,23)(H,24,25)
InChIKeyAHRBXUXOSXBPRZ-UHFFFAOYSA-N
XLogP3.93
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-fluoro-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 44571682
N-[3-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 58310770
6-chloro-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 55955116
(3R)-6-chloro-N-(4-chloro-2-methoxy-5-methylphenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 9083772
N-[3-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 117075504
(3S)-N-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 124566172
(3S)-6-chloro-N-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 9091469
(3S)-6-chloro-N-(4-pyrrolidin-1-ylphenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 41492257
6-chloro-N-[3-(2-methylpropanoylamino)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 55609725
6-chloro-N-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 17463112
6-N,6-N-dimethyl-3-N-[4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3,6-dicarboxamide;2,2,2-trifluoroacetic acid
CID 117075463
methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 51514244

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of 6-chloro-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide (CID 44571731) is 6-chloro-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for 6-chloro-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide is COc1cc(NC(=O)C2COc3ccc(Cl)cc3C2)ccc1-c1cn[nH]c1.
What is the InChIKey of 6-chloro-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is AHRBXUXOSXBPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3/c1-26-19-8-16(3-4-17(19)14-9-22-23-10-14)24-20(25)13-6-12-7-15(21)2-5-18(12)27-11-13/h2-5,7-10,13H,6,11H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 6-chloro-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide?
6-chloro-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 383.84 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 44571731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).