2-[(5R)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-nitrophenolate

C15H11ClN3O3- — CID 6945530

IUPAC2-[(5R)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-nitrophenolate
SMILESO=[N+]([O-])c1ccc([O-])c(C2=NN[C@@H](c3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C15H12ClN3O3/c16-10-3-1-9(2-4-10)13-8-14(18-17-13)12-7-11(19(21)22)5-6-15(12)20/h1-7,13,17,20H,8H2/p-1/t13-/m1/s1
InChIKeySZBVFVPXMNFQEE-CYBMUJFWSA-M
MW316.72 g/mol
LogP2.76
Rot. Bonds3

About 2-[(5R)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-nitrophenolate

2-[(5R)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-nitrophenolate (PubChem CID 6945530) has the molecular formula C15H11ClN3O3- and a molecular weight of 316.72 g/mol. Its IUPAC name is 2-[(5R)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-nitrophenolate.

Molecular Properties

Compound Name2-[(5R)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-nitrophenolate
PubChem CID6945530
Molecular FormulaC15H11ClN3O3-
Molecular Weight316.72 g/mol
Exact Mass316.05
IUPAC Name2-[(5R)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-nitrophenolate
SMILESO=[N+]([O-])c1ccc([O-])c(C2=NN[C@@H](c3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C15H12ClN3O3/c16-10-3-1-9(2-4-10)13-8-14(18-17-13)12-7-11(19(21)22)5-6-15(12)20/h1-7,13,17,20H,8H2/p-1/t13-/m1/s1
InChIKeySZBVFVPXMNFQEE-CYBMUJFWSA-M
XLogP2.76
TPSA90.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.72
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5R)-3,5-bis(4-nitrophenyl)-4,5-dihydro-1H-pyrazole
CID 100816860
(5S)-5-(4-fluorophenyl)-3-(4-nitrophenyl)-4,5-dihydro-1H-pyrazole
CID 877364
2-chloro-5-[3-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-5-yl]pyridine
CID 15238984
2-[5-(2-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-nitrophenol
CID 3723609
2-[(5R)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol
CID 135900294
6-hydroxy-1,3-dimethyl-5-[5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
CID 135969926
6-hydroxy-1-methyl-5-[(5R)-5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
CID 136804724
3-(4-bromophenyl)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole
CID 15628692
2-[(5S)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-methoxyphenol
CID 136670257
6-hydroxy-1,3-dimethyl-5-[(5S)-5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one
CID 136879635
1-benzyl-6-hydroxy-5-[5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
CID 135969999
2-[5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]benzo[e][1]benzofuran-1-amine
CID 11360768

Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-nitrophenolate?
The IUPAC name of 2-[(5R)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-nitrophenolate (CID 6945530) is 2-[(5R)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-nitrophenolate.
What is the SMILES notation for 2-[(5R)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-nitrophenolate?
The canonical SMILES for 2-[(5R)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-nitrophenolate is O=[N+]([O-])c1ccc([O-])c(C2=NN[C@@H](c3ccc(Cl)cc3)C2)c1.
What is the InChIKey of 2-[(5R)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-nitrophenolate?
The InChIKey is SZBVFVPXMNFQEE-CYBMUJFWSA-M. The full InChI is InChI=1S/C15H12ClN3O3/c16-10-3-1-9(2-4-10)13-8-14(18-17-13)12-7-11(19(21)22)5-6-15(12)20/h1-7,13,17,20H,8H2/p-1/t13-/m1/s1.
What are the key properties of 2-[(5R)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-nitrophenolate?
2-[(5R)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-nitrophenolate has a molecular weight of 316.72 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-nitrophenolate is sourced from PubChem (CID 6945530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).