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

C16H11BrF5N5O — CID 4771122

IUPAC3-(4-bromopyrazol-1-yl)-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]propanamide
SMILESO=C(CCn1cc(Br)cn1)Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1
InChIInChI=1S/C16H11BrF5N5O/c17-8-5-23-26(6-8)4-2-11(28)24-10-1-3-27(25-10)7-9-12(18)14(20)16(22)15(21)13(9)19/h1,3,5-6H,2,4,7H2,(H,24,25,28)
InChIKeyMBLHMFZQOZFWIG-UHFFFAOYSA-N
MW464.19 g/mol
LogP3.61
Rot. Bonds6

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

3-(4-bromopyrazol-1-yl)-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]propanamide (PubChem CID 4771122) has the molecular formula C16H11BrF5N5O and a molecular weight of 464.19 g/mol. Its IUPAC name is 3-(4-bromopyrazol-1-yl)-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]propanamide.

Molecular Properties

Compound Name3-(4-bromopyrazol-1-yl)-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]propanamide
PubChem CID4771122
Molecular FormulaC16H11BrF5N5O
Molecular Weight464.19 g/mol
Exact Mass463.01
IUPAC Name3-(4-bromopyrazol-1-yl)-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]propanamide
SMILESO=C(CCn1cc(Br)cn1)Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1
InChIInChI=1S/C16H11BrF5N5O/c17-8-5-23-26(6-8)4-2-11(28)24-10-1-3-27(25-10)7-9-12(18)14(20)16(22)15(21)13(9)19/h1,3,5-6H,2,4,7H2,(H,24,25,28)
InChIKeyMBLHMFZQOZFWIG-UHFFFAOYSA-N
XLogP3.61
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.19
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-(4-bromopyrazol-1-yl)-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]propanamide?
The IUPAC name of 3-(4-bromopyrazol-1-yl)-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]propanamide (CID 4771122) is 3-(4-bromopyrazol-1-yl)-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]propanamide.
What is the SMILES notation for 3-(4-bromopyrazol-1-yl)-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]propanamide?
The canonical SMILES for 3-(4-bromopyrazol-1-yl)-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]propanamide is O=C(CCn1cc(Br)cn1)Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1.
What is the InChIKey of 3-(4-bromopyrazol-1-yl)-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]propanamide?
The InChIKey is MBLHMFZQOZFWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF5N5O/c17-8-5-23-26(6-8)4-2-11(28)24-10-1-3-27(25-10)7-9-12(18)14(20)16(22)15(21)13(9)19/h1,3,5-6H,2,4,7H2,(H,24,25,28).
What are the key properties of 3-(4-bromopyrazol-1-yl)-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]propanamide?
3-(4-bromopyrazol-1-yl)-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]propanamide has a molecular weight of 464.19 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromopyrazol-1-yl)-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]propanamide is sourced from PubChem (CID 4771122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).