N-[[5-(dimethylamino)-1-(4-fluorophenyl)-3-phenylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide

C26H27FN4O2S — CID 51068339

IUPACN-[[5-(dimethylamino)-1-(4-fluorophenyl)-3-phenylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide
SMILESCOCCN(Cc1c(-c2ccccc2)nn(-c2ccc(F)cc2)c1N(C)C)C(=O)c1cccs1
InChIInChI=1S/C26H27FN4O2S/c1-29(2)25-22(18-30(15-16-33-3)26(32)23-10-7-17-34-23)24(19-8-5-4-6-9-19)28-31(25)21-13-11-20(27)12-14-21/h4-14,17H,15-16,18H2,1-3H3
InChIKeyQIWFYMLDAMGNMQ-UHFFFAOYSA-N
MW478.59 g/mol
LogP5.09
Rot. Bonds9

About N-[[5-(dimethylamino)-1-(4-fluorophenyl)-3-phenylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide

N-[[5-(dimethylamino)-1-(4-fluorophenyl)-3-phenylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide (PubChem CID 51068339) has the molecular formula C26H27FN4O2S and a molecular weight of 478.59 g/mol. Its IUPAC name is N-[[5-(dimethylamino)-1-(4-fluorophenyl)-3-phenylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[5-(dimethylamino)-1-(4-fluorophenyl)-3-phenylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide
PubChem CID51068339
Molecular FormulaC26H27FN4O2S
Molecular Weight478.59 g/mol
Exact Mass478.18
IUPAC NameN-[[5-(dimethylamino)-1-(4-fluorophenyl)-3-phenylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide
SMILESCOCCN(Cc1c(-c2ccccc2)nn(-c2ccc(F)cc2)c1N(C)C)C(=O)c1cccs1
InChIInChI=1S/C26H27FN4O2S/c1-29(2)25-22(18-30(15-16-33-3)26(32)23-10-7-17-34-23)24(19-8-5-4-6-9-19)28-31(25)21-13-11-20(27)12-14-21/h4-14,17H,15-16,18H2,1-3H3
InChIKeyQIWFYMLDAMGNMQ-UHFFFAOYSA-N
XLogP5.09
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(dimethylamino)-1-(4-fluorophenyl)-3-phenylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide?
The IUPAC name of N-[[5-(dimethylamino)-1-(4-fluorophenyl)-3-phenylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide (CID 51068339) is N-[[5-(dimethylamino)-1-(4-fluorophenyl)-3-phenylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[[5-(dimethylamino)-1-(4-fluorophenyl)-3-phenylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide?
The canonical SMILES for N-[[5-(dimethylamino)-1-(4-fluorophenyl)-3-phenylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide is COCCN(Cc1c(-c2ccccc2)nn(-c2ccc(F)cc2)c1N(C)C)C(=O)c1cccs1.
What is the InChIKey of N-[[5-(dimethylamino)-1-(4-fluorophenyl)-3-phenylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide?
The InChIKey is QIWFYMLDAMGNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O2S/c1-29(2)25-22(18-30(15-16-33-3)26(32)23-10-7-17-34-23)24(19-8-5-4-6-9-19)28-31(25)21-13-11-20(27)12-14-21/h4-14,17H,15-16,18H2,1-3H3.
What are the key properties of N-[[5-(dimethylamino)-1-(4-fluorophenyl)-3-phenylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide?
N-[[5-(dimethylamino)-1-(4-fluorophenyl)-3-phenylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide has a molecular weight of 478.59 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(dimethylamino)-1-(4-fluorophenyl)-3-phenylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide is sourced from PubChem (CID 51068339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).