N-benzyl-N-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl]furan-2-carboxamide

C27H23N3O3 — CID 1288057

IUPACN-benzyl-N-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl]furan-2-carboxamide
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2CN(Cc2ccccc2)C(=O)c2ccco2)o1
InChIInChI=1S/C27H23N3O3/c1-20-14-15-24(33-20)26-22(19-30(28-26)23-11-6-3-7-12-23)18-29(17-21-9-4-2-5-10-21)27(31)25-13-8-16-32-25/h2-16,19H,17-18H2,1H3
InChIKeyDIIPVKMKYVOJEH-UHFFFAOYSA-N
MW437.50 g/mol
LogP5.88
Rot. Bonds7

About N-benzyl-N-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl]furan-2-carboxamide

N-benzyl-N-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl]furan-2-carboxamide (PubChem CID 1288057) has the molecular formula C27H23N3O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is N-benzyl-N-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl]furan-2-carboxamide
PubChem CID1288057
Molecular FormulaC27H23N3O3
Molecular Weight437.50 g/mol
Exact Mass437.17
IUPAC NameN-benzyl-N-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl]furan-2-carboxamide
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2CN(Cc2ccccc2)C(=O)c2ccco2)o1
InChIInChI=1S/C27H23N3O3/c1-20-14-15-24(33-20)26-22(19-30(28-26)23-11-6-3-7-12-23)18-29(17-21-9-4-2-5-10-21)27(31)25-13-8-16-32-25/h2-16,19H,17-18H2,1H3
InChIKeyDIIPVKMKYVOJEH-UHFFFAOYSA-N
XLogP5.88
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl]furan-2-carboxamide?
The IUPAC name of N-benzyl-N-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl]furan-2-carboxamide (CID 1288057) is N-benzyl-N-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for N-benzyl-N-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl]furan-2-carboxamide?
The canonical SMILES for N-benzyl-N-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl]furan-2-carboxamide is Cc1ccc(-c2nn(-c3ccccc3)cc2CN(Cc2ccccc2)C(=O)c2ccco2)o1.
What is the InChIKey of N-benzyl-N-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl]furan-2-carboxamide?
The InChIKey is DIIPVKMKYVOJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O3/c1-20-14-15-24(33-20)26-22(19-30(28-26)23-11-6-3-7-12-23)18-29(17-21-9-4-2-5-10-21)27(31)25-13-8-16-32-25/h2-16,19H,17-18H2,1H3.
What are the key properties of N-benzyl-N-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl]furan-2-carboxamide?
N-benzyl-N-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl]furan-2-carboxamide has a molecular weight of 437.50 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 1288057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).