N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]-2-phenylcyclopropane-1-carboxamide

C20H14F5N3O — CID 19286942

IUPACN-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]-2-phenylcyclopropane-1-carboxamide
SMILESO=C(Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1)C1CC1c1ccccc1
InChIInChI=1S/C20H14F5N3O/c21-15-13(16(22)18(24)19(25)17(15)23)9-28-7-6-14(27-28)26-20(29)12-8-11(12)10-4-2-1-3-5-10/h1-7,11-12H,8-9H2,(H,26,27,29)
InChIKeyKLSUBYQBHGMFKZ-UHFFFAOYSA-N
MW407.34 g/mol
LogP4.37
Rot. Bonds5

About N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]-2-phenylcyclopropane-1-carboxamide

N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 19286942) has the molecular formula C20H14F5N3O and a molecular weight of 407.34 g/mol. Its IUPAC name is N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]-2-phenylcyclopropane-1-carboxamide
PubChem CID19286942
Molecular FormulaC20H14F5N3O
Molecular Weight407.34 g/mol
Exact Mass407.11
IUPAC NameN-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]-2-phenylcyclopropane-1-carboxamide
SMILESO=C(Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1)C1CC1c1ccccc1
InChIInChI=1S/C20H14F5N3O/c21-15-13(16(22)18(24)19(25)17(15)23)9-28-7-6-14(27-28)26-20(29)12-8-11(12)10-4-2-1-3-5-10/h1-7,11-12H,8-9H2,(H,26,27,29)
InChIKeyKLSUBYQBHGMFKZ-UHFFFAOYSA-N
XLogP4.37
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]-2-phenylcyclopropane-1-carboxamide (CID 19286942) is N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]-2-phenylcyclopropane-1-carboxamide is O=C(Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1)C1CC1c1ccccc1.
What is the InChIKey of N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is KLSUBYQBHGMFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F5N3O/c21-15-13(16(22)18(24)19(25)17(15)23)9-28-7-6-14(27-28)26-20(29)12-8-11(12)10-4-2-1-3-5-10/h1-7,11-12H,8-9H2,(H,26,27,29).
What are the key properties of N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]-2-phenylcyclopropane-1-carboxamide?
N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 407.34 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 19286942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).