(4S)-N-(1-aminoethylidene)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide

C18H18ClN5 — CID 163902489

IUPAC(4S)-N-(1-aminoethylidene)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
SMILES[H]/N=C(\N=C(C)N)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C18H18ClN5/c1-12(20)22-18(21)24-11-16(13-5-3-2-4-6-13)17(23-24)14-7-9-15(19)10-8-14/h2-10,16H,11H2,1H3,(H3,20,21,22)/t16-/m1/s1
InChIKeyQLBNRNCOLIRFSD-MRXNPFEDSA-N
MW339.83 g/mol
LogP3.46
Rot. Bonds2

About (4S)-N-(1-aminoethylidene)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide

(4S)-N-(1-aminoethylidene)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 163902489) has the molecular formula C18H18ClN5 and a molecular weight of 339.83 g/mol. Its IUPAC name is (4S)-N-(1-aminoethylidene)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound Name(4S)-N-(1-aminoethylidene)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
PubChem CID163902489
Molecular FormulaC18H18ClN5
Molecular Weight339.83 g/mol
Exact Mass339.13
IUPAC Name(4S)-N-(1-aminoethylidene)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
SMILES[H]/N=C(\N=C(C)N)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C18H18ClN5/c1-12(20)22-18(21)24-11-16(13-5-3-2-4-6-13)17(23-24)14-7-9-15(19)10-8-14/h2-10,16H,11H2,1H3,(H3,20,21,22)/t16-/m1/s1
InChIKeyQLBNRNCOLIRFSD-MRXNPFEDSA-N
XLogP3.46
TPSA77.83 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-(4-chlorophenyl)-N'-(4-chlorophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 11225246
5-(4-chlorophenyl)-N'-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 23231127
5-(4-chlorophenyl)-N',N'-dimethyl-4-phenyl-3,4-dihydropyrazole-2-carbohydrazide
CID 50902304
N-[N'-[C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-(4-chlorophenyl)sulfonylcarbonimidoyl]carbamimidoyl]acetamide
CID 171378645
(NE)-4-chloro-N-[1-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-imino-2-morpholin-4-ylethylidene]benzenesulfonamide
CID 155921875
N-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidoyl]naphthalene-1-carboxamide
CID 141040557
(4R)-5-(4-chlorophenyl)-N'-(4-iodophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 25107504
[[N-(2-aminosulfanylethyl)-C-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]carbonimidoyl]amino] (2Z)-2-(methylhydrazinylidene)ethanimidothioate
CID 169235079
2-[[[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]acetamide
CID 66553203
2-[[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]acetamide
CID 42607230
(NZ)-4-chloro-N-[1-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]propylidene]benzenesulfonamide
CID 58298409
(4S)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfinyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 70248793

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(1-aminoethylidene)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of (4S)-N-(1-aminoethylidene)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide (CID 163902489) is (4S)-N-(1-aminoethylidene)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for (4S)-N-(1-aminoethylidene)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for (4S)-N-(1-aminoethylidene)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide is [H]/N=C(\N=C(C)N)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of (4S)-N-(1-aminoethylidene)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is QLBNRNCOLIRFSD-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H18ClN5/c1-12(20)22-18(21)24-11-16(13-5-3-2-4-6-13)17(23-24)14-7-9-15(19)10-8-14/h2-10,16H,11H2,1H3,(H3,20,21,22)/t16-/m1/s1.
What are the key properties of (4S)-N-(1-aminoethylidene)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
(4S)-N-(1-aminoethylidene)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 339.83 g/mol, XLogP of 3.46, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(1-aminoethylidene)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 163902489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).