N-[4-[(3R)-2-(2-chloroacetyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]acetamide

C17H16ClN3O3 — CID 30886614

IUPACN-[4-[(3R)-2-(2-chloroacetyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=NN(C(=O)CCl)[C@@H](c3ccco3)C2)cc1
InChIInChI=1S/C17H16ClN3O3/c1-11(22)19-13-6-4-12(5-7-13)14-9-15(16-3-2-8-24-16)21(20-14)17(23)10-18/h2-8,15H,9-10H2,1H3,(H,19,22)/t15-/m1/s1
InChIKeyIMTVYULEFDSSKG-OAHLLOKOSA-N
MW345.79 g/mol
LogP3.15
Rot. Bonds4

About N-[4-[(3R)-2-(2-chloroacetyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]acetamide

N-[4-[(3R)-2-(2-chloroacetyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]acetamide (PubChem CID 30886614) has the molecular formula C17H16ClN3O3 and a molecular weight of 345.79 g/mol. Its IUPAC name is N-[4-[(3R)-2-(2-chloroacetyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(3R)-2-(2-chloroacetyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]acetamide
PubChem CID30886614
Molecular FormulaC17H16ClN3O3
Molecular Weight345.79 g/mol
Exact Mass345.09
IUPAC NameN-[4-[(3R)-2-(2-chloroacetyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=NN(C(=O)CCl)[C@@H](c3ccco3)C2)cc1
InChIInChI=1S/C17H16ClN3O3/c1-11(22)19-13-6-4-12(5-7-13)14-9-15(16-3-2-8-24-16)21(20-14)17(23)10-18/h2-8,15H,9-10H2,1H3,(H,19,22)/t15-/m1/s1
InChIKeyIMTVYULEFDSSKG-OAHLLOKOSA-N
XLogP3.15
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(3R)-2-butanoyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]acetamide
CID 40840638
2-chloro-1-[3-(furan-2-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 56807124
N-[4-[(3S)-3-(furan-2-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]acetamide
CID 40819624
5-(4-chlorophenyl)-3-(furan-2-yl)-N-(4-propan-2-ylphenyl)-3,4-dihydropyrazole-2-carboxamide
CID 134087358
N-[3-[[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]-4-methylphenyl]propanamide
CID 55893349
1-[(3S)-3-(furan-2-yl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 135816859
2-chloro-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 7128484
N-[4-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]phenyl]furan-2-carboxamide
CID 40943336
5-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 3146335
1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 3791502
N-[3-[2-(furan-2-carbonyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]acetamide
CID 16590143
N-[4-[(3R)-2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]-4-chlorobenzenesulfonamide
CID 41168401

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-2-(2-chloroacetyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]acetamide?
The IUPAC name of N-[4-[(3R)-2-(2-chloroacetyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]acetamide (CID 30886614) is N-[4-[(3R)-2-(2-chloroacetyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(3R)-2-(2-chloroacetyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[(3R)-2-(2-chloroacetyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]acetamide is CC(=O)Nc1ccc(C2=NN(C(=O)CCl)[C@@H](c3ccco3)C2)cc1.
What is the InChIKey of N-[4-[(3R)-2-(2-chloroacetyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]acetamide?
The InChIKey is IMTVYULEFDSSKG-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H16ClN3O3/c1-11(22)19-13-6-4-12(5-7-13)14-9-15(16-3-2-8-24-16)21(20-14)17(23)10-18/h2-8,15H,9-10H2,1H3,(H,19,22)/t15-/m1/s1.
What are the key properties of N-[4-[(3R)-2-(2-chloroacetyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]acetamide?
N-[4-[(3R)-2-(2-chloroacetyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]acetamide has a molecular weight of 345.79 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-2-(2-chloroacetyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]acetamide is sourced from PubChem (CID 30886614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).