N-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide

C27H22FN3O3S — CID 83275778

IUPACN-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide
SMILESCn1nc(-c2ccccc2)c(CN(Cc2ccco2)C(=O)c2cccs2)c1Oc1cccc(F)c1
InChIInChI=1S/C27H22FN3O3S/c1-30-27(34-21-11-5-10-20(28)16-21)23(25(29-30)19-8-3-2-4-9-19)18-31(17-22-12-6-14-33-22)26(32)24-13-7-15-35-24/h2-16H,17-18H2,1H3
InChIKeyDPUZFRNHRWIRPW-UHFFFAOYSA-N
MW487.56 g/mol
LogP6.52
Rot. Bonds8

About N-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide

N-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide (PubChem CID 83275778) has the molecular formula C27H22FN3O3S and a molecular weight of 487.56 g/mol. Its IUPAC name is N-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide
PubChem CID83275778
Molecular FormulaC27H22FN3O3S
Molecular Weight487.56 g/mol
Exact Mass487.14
IUPAC NameN-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide
SMILESCn1nc(-c2ccccc2)c(CN(Cc2ccco2)C(=O)c2cccs2)c1Oc1cccc(F)c1
InChIInChI=1S/C27H22FN3O3S/c1-30-27(34-21-11-5-10-20(28)16-21)23(25(29-30)19-8-3-2-4-9-19)18-31(17-22-12-6-14-33-22)26(32)24-13-7-15-35-24/h2-16H,17-18H2,1H3
InChIKeyDPUZFRNHRWIRPW-UHFFFAOYSA-N
XLogP6.52
TPSA60.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.56
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of N-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide (CID 83275778) is N-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for N-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide is Cn1nc(-c2ccccc2)c(CN(Cc2ccco2)C(=O)c2cccs2)c1Oc1cccc(F)c1.
What is the InChIKey of N-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide?
The InChIKey is DPUZFRNHRWIRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O3S/c1-30-27(34-21-11-5-10-20(28)16-21)23(25(29-30)19-8-3-2-4-9-19)18-31(17-22-12-6-14-33-22)26(32)24-13-7-15-35-24/h2-16H,17-18H2,1H3.
What are the key properties of N-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide?
N-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide has a molecular weight of 487.56 g/mol, XLogP of 6.52, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 83275778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).