6-chloro-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide

C23H24ClN3O2 — CID 55721577

IUPAC6-chloro-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCc1nn(-c2ccccc2)cc1CCCNC(=O)C1COc2ccc(Cl)cc2C1
InChIInChI=1S/C23H24ClN3O2/c1-16-17(14-27(26-16)21-7-3-2-4-8-21)6-5-11-25-23(28)19-12-18-13-20(24)9-10-22(18)29-15-19/h2-4,7-10,13-14,19H,5-6,11-12,15H2,1H3,(H,25,28)
InChIKeyQFBCCSYRDSLDFP-UHFFFAOYSA-N
MW409.92 g/mol
LogP4.13
Rot. Bonds6

About 6-chloro-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide

6-chloro-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 55721577) has the molecular formula C23H24ClN3O2 and a molecular weight of 409.92 g/mol. Its IUPAC name is 6-chloro-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID55721577
Molecular FormulaC23H24ClN3O2
Molecular Weight409.92 g/mol
Exact Mass409.16
IUPAC Name6-chloro-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCc1nn(-c2ccccc2)cc1CCCNC(=O)C1COc2ccc(Cl)cc2C1
InChIInChI=1S/C23H24ClN3O2/c1-16-17(14-27(26-16)21-7-3-2-4-8-21)6-5-11-25-23(28)19-12-18-13-20(24)9-10-22(18)29-15-19/h2-4,7-10,13-14,19H,5-6,11-12,15H2,1H3,(H,25,28)
InChIKeyQFBCCSYRDSLDFP-UHFFFAOYSA-N
XLogP4.13
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]amino]propanoic acid
CID 124704665
(3S)-6-chloro-N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 9092926
6-chloro-N-[2-(2-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 46684270
N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-9H-xanthene-9-carboxamide
CID 55644599
6-chloro-N-(3-imidazol-1-ylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 51074134
(3S)-6-chloro-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 40669699
3,6-dichloro-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]pyridine-2-carboxamide
CID 46473562
1-(4-methoxyphenyl)-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-5-oxopyrrolidine-3-carboxamide
CID 42958868
N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 55721701
N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 55721991
(3S)-6-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 94122493
N-[2-(4-aminophenyl)ethyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide
CID 119547491

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of 6-chloro-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide (CID 55721577) is 6-chloro-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for 6-chloro-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide is Cc1nn(-c2ccccc2)cc1CCCNC(=O)C1COc2ccc(Cl)cc2C1.
What is the InChIKey of 6-chloro-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is QFBCCSYRDSLDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O2/c1-16-17(14-27(26-16)21-7-3-2-4-8-21)6-5-11-25-23(28)19-12-18-13-20(24)9-10-22(18)29-15-19/h2-4,7-10,13-14,19H,5-6,11-12,15H2,1H3,(H,25,28).
What are the key properties of 6-chloro-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide?
6-chloro-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 409.92 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 55721577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).