(3S)-5-N-[4-(dimethylamino)-2-methylphenyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide

C20H22FN5O2 — CID 51949549

IUPAC(3S)-5-N-[4-(dimethylamino)-2-methylphenyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESCc1cc(N(C)C)ccc1NC(=O)C1=NN(c2ccc(F)cc2)[C@H](C(N)=O)C1
InChIInChI=1S/C20H22FN5O2/c1-12-10-15(25(2)3)8-9-16(12)23-20(28)17-11-18(19(22)27)26(24-17)14-6-4-13(21)5-7-14/h4-10,18H,11H2,1-3H3,(H2,22,27)(H,23,28)/t18-/m0/s1
InChIKeyXEONAOYSMNKMIU-SFHVURJKSA-N
MW383.43 g/mol
LogP2.26
Rot. Bonds5

About (3S)-5-N-[4-(dimethylamino)-2-methylphenyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide

(3S)-5-N-[4-(dimethylamino)-2-methylphenyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide (PubChem CID 51949549) has the molecular formula C20H22FN5O2 and a molecular weight of 383.43 g/mol. Its IUPAC name is (3S)-5-N-[4-(dimethylamino)-2-methylphenyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name(3S)-5-N-[4-(dimethylamino)-2-methylphenyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide
PubChem CID51949549
Molecular FormulaC20H22FN5O2
Molecular Weight383.43 g/mol
Exact Mass383.18
IUPAC Name(3S)-5-N-[4-(dimethylamino)-2-methylphenyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESCc1cc(N(C)C)ccc1NC(=O)C1=NN(c2ccc(F)cc2)[C@H](C(N)=O)C1
InChIInChI=1S/C20H22FN5O2/c1-12-10-15(25(2)3)8-9-16(12)23-20(28)17-11-18(19(22)27)26(24-17)14-6-4-13(21)5-7-14/h4-10,18H,11H2,1-3H3,(H2,22,27)(H,23,28)/t18-/m0/s1
InChIKeyXEONAOYSMNKMIU-SFHVURJKSA-N
XLogP2.26
TPSA91.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-4-chlorobenzoate
CID 55561444
5-N-(2-ethylsulfonylphenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide
CID 55613122
5-N-(2-fluoro-5-nitrophenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide
CID 60528448
5-N-[2-chloro-5-(propanoylamino)phenyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide
CID 55799449
5-acetyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-3-carboxamide
CID 134102072
2-(4-fluorophenyl)-5-N-(2-methyl-1,3-dioxoisoindol-5-yl)-3,4-dihydropyrazole-3,5-dicarboxamide
CID 55560989
2-(4-fluorophenyl)-5-N-[6-(4-methylphenoxy)-3-pyridinyl]-3,4-dihydropyrazole-3,5-dicarboxamide
CID 55787539
(3S)-5-N-[2-(methylcarbamoyl)phenyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 39999608
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] (3R)-3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate
CID 51934455
5-N-(3-fluoro-4-imidazol-1-ylphenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide
CID 60522345
(3S)-2-(4-fluorophenyl)-5-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3,4-dihydropyrazole-3,5-dicarboxamide
CID 36629644
(3R)-5-[(2S)-2-(dimethylcarbamoyl)pyrrolidine-1-carbonyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3-carboxamide
CID 97185167

Frequently Asked Questions

What is the IUPAC name of (3S)-5-N-[4-(dimethylamino)-2-methylphenyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide?
The IUPAC name of (3S)-5-N-[4-(dimethylamino)-2-methylphenyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide (CID 51949549) is (3S)-5-N-[4-(dimethylamino)-2-methylphenyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide.
What is the SMILES notation for (3S)-5-N-[4-(dimethylamino)-2-methylphenyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide?
The canonical SMILES for (3S)-5-N-[4-(dimethylamino)-2-methylphenyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide is Cc1cc(N(C)C)ccc1NC(=O)C1=NN(c2ccc(F)cc2)[C@H](C(N)=O)C1.
What is the InChIKey of (3S)-5-N-[4-(dimethylamino)-2-methylphenyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide?
The InChIKey is XEONAOYSMNKMIU-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22FN5O2/c1-12-10-15(25(2)3)8-9-16(12)23-20(28)17-11-18(19(22)27)26(24-17)14-6-4-13(21)5-7-14/h4-10,18H,11H2,1-3H3,(H2,22,27)(H,23,28)/t18-/m0/s1.
What are the key properties of (3S)-5-N-[4-(dimethylamino)-2-methylphenyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide?
(3S)-5-N-[4-(dimethylamino)-2-methylphenyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide has a molecular weight of 383.43 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-N-[4-(dimethylamino)-2-methylphenyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide is sourced from PubChem (CID 51949549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).