N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-(3-fluorophenyl)-N-methyl-1H-pyrazole-4-carboxamide

C18H14FN5O2 — CID 70758077

IUPACN-(2,1,3-benzoxadiazol-5-ylmethyl)-5-(3-fluorophenyl)-N-methyl-1H-pyrazole-4-carboxamide
SMILESCN(Cc1ccc2nonc2c1)C(=O)c1cn[nH]c1-c1cccc(F)c1
InChIInChI=1S/C18H14FN5O2/c1-24(10-11-5-6-15-16(7-11)23-26-22-15)18(25)14-9-20-21-17(14)12-3-2-4-13(19)8-12/h2-9H,10H2,1H3,(H,20,21)
InChIKeyKTMQAWXYZVLWQS-UHFFFAOYSA-N
MW351.34 g/mol
LogP3.02
Rot. Bonds4

About N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-(3-fluorophenyl)-N-methyl-1H-pyrazole-4-carboxamide

N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-(3-fluorophenyl)-N-methyl-1H-pyrazole-4-carboxamide (PubChem CID 70758077) has the molecular formula C18H14FN5O2 and a molecular weight of 351.34 g/mol. Its IUPAC name is N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-(3-fluorophenyl)-N-methyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,1,3-benzoxadiazol-5-ylmethyl)-5-(3-fluorophenyl)-N-methyl-1H-pyrazole-4-carboxamide
PubChem CID70758077
Molecular FormulaC18H14FN5O2
Molecular Weight351.34 g/mol
Exact Mass351.11
IUPAC NameN-(2,1,3-benzoxadiazol-5-ylmethyl)-5-(3-fluorophenyl)-N-methyl-1H-pyrazole-4-carboxamide
SMILESCN(Cc1ccc2nonc2c1)C(=O)c1cn[nH]c1-c1cccc(F)c1
InChIInChI=1S/C18H14FN5O2/c1-24(10-11-5-6-15-16(7-11)23-26-22-15)18(25)14-9-20-21-17(14)12-3-2-4-13(19)8-12/h2-9H,10H2,1H3,(H,20,21)
InChIKeyKTMQAWXYZVLWQS-UHFFFAOYSA-N
XLogP3.02
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-(3-fluorophenyl)-N-methyl-1H-pyrazole-4-carboxamide?
The IUPAC name of N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-(3-fluorophenyl)-N-methyl-1H-pyrazole-4-carboxamide (CID 70758077) is N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-(3-fluorophenyl)-N-methyl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-(3-fluorophenyl)-N-methyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-(3-fluorophenyl)-N-methyl-1H-pyrazole-4-carboxamide is CN(Cc1ccc2nonc2c1)C(=O)c1cn[nH]c1-c1cccc(F)c1.
What is the InChIKey of N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-(3-fluorophenyl)-N-methyl-1H-pyrazole-4-carboxamide?
The InChIKey is KTMQAWXYZVLWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O2/c1-24(10-11-5-6-15-16(7-11)23-26-22-15)18(25)14-9-20-21-17(14)12-3-2-4-13(19)8-12/h2-9H,10H2,1H3,(H,20,21).
What are the key properties of N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-(3-fluorophenyl)-N-methyl-1H-pyrazole-4-carboxamide?
N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-(3-fluorophenyl)-N-methyl-1H-pyrazole-4-carboxamide has a molecular weight of 351.34 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-(3-fluorophenyl)-N-methyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 70758077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).