1-(4-fluorophenyl)-N,3,5-trimethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]pyrazole-4-carboxamide

C25H28FN5O3 — CID 55380653

IUPAC1-(4-fluorophenyl)-N,3,5-trimethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]pyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1C(=O)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C25H28FN5O3/c1-17-24(18(2)31(28-17)22-8-4-19(26)5-9-22)25(33)29(3)16-23(32)27-20-6-10-21(11-7-20)30-12-14-34-15-13-30/h4-11H,12-16H2,1-3H3,(H,27,32)
InChIKeyDOOPLTWDFMKEMN-UHFFFAOYSA-N
MW465.53 g/mol
LogP3.18
Rot. Bonds6

About 1-(4-fluorophenyl)-N,3,5-trimethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]pyrazole-4-carboxamide

1-(4-fluorophenyl)-N,3,5-trimethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]pyrazole-4-carboxamide (PubChem CID 55380653) has the molecular formula C25H28FN5O3 and a molecular weight of 465.53 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N,3,5-trimethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N,3,5-trimethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]pyrazole-4-carboxamide
PubChem CID55380653
Molecular FormulaC25H28FN5O3
Molecular Weight465.53 g/mol
Exact Mass465.22
IUPAC Name1-(4-fluorophenyl)-N,3,5-trimethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]pyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1C(=O)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C25H28FN5O3/c1-17-24(18(2)31(28-17)22-8-4-19(26)5-9-22)25(33)29(3)16-23(32)27-20-6-10-21(11-7-20)30-12-14-34-15-13-30/h4-11H,12-16H2,1-3H3,(H,27,32)
InChIKeyDOOPLTWDFMKEMN-UHFFFAOYSA-N
XLogP3.18
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)-N,5-dimethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-1,2-oxazole-4-carboxamide
CID 55605925
N,4-dimethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]benzamide
CID 7551211
N-[4-(4-ethylpiperazin-1-yl)phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 46671077
2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 4831881
(2S)-2-(4-fluorophenoxy)-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]propanamide
CID 26729871
2-hydroxy-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]benzamide
CID 51143460
N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-1H-indazole-3-carboxamide
CID 25488160
5-ethyl-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-1H-pyrazole-3-carboxamide
CID 78861625
N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-3-(propanoylamino)benzamide
CID 55833793
N,2-dimethyl-5-methylsulfonyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]benzamide
CID 55328411
3-(4-fluorophenyl)-1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]urea
CID 27734751
N-ethyl-3-fluoro-4-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]benzamide
CID 51230349

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N,3,5-trimethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]pyrazole-4-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N,3,5-trimethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]pyrazole-4-carboxamide (CID 55380653) is 1-(4-fluorophenyl)-N,3,5-trimethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N,3,5-trimethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N,3,5-trimethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]pyrazole-4-carboxamide is Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-N,3,5-trimethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]pyrazole-4-carboxamide?
The InChIKey is DOOPLTWDFMKEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O3/c1-17-24(18(2)31(28-17)22-8-4-19(26)5-9-22)25(33)29(3)16-23(32)27-20-6-10-21(11-7-20)30-12-14-34-15-13-30/h4-11H,12-16H2,1-3H3,(H,27,32).
What are the key properties of 1-(4-fluorophenyl)-N,3,5-trimethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]pyrazole-4-carboxamide?
1-(4-fluorophenyl)-N,3,5-trimethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]pyrazole-4-carboxamide has a molecular weight of 465.53 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N,3,5-trimethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 55380653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).