N-[5-[4-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-2-iodophenyl]formamide

C19H21F3IN5O2 — CID 89032427

IUPACN-[5-[4-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-2-iodophenyl]formamide
SMILESCc1c(C(F)(F)F)nn(CC(=O)N2CCN(c3ccc(I)c(NC=O)c3)CC2)c1C
InChIInChI=1S/C19H21F3IN5O2/c1-12-13(2)28(25-18(12)19(20,21)22)10-17(30)27-7-5-26(6-8-27)14-3-4-15(23)16(9-14)24-11-29/h3-4,9,11H,5-8,10H2,1-2H3,(H,24,29)
InChIKeyCZCUXZQOHHBRSB-UHFFFAOYSA-N
MW535.31 g/mol
LogP3.04
Rot. Bonds5

About N-[5-[4-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-2-iodophenyl]formamide

N-[5-[4-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-2-iodophenyl]formamide (PubChem CID 89032427) has the molecular formula C19H21F3IN5O2 and a molecular weight of 535.31 g/mol. Its IUPAC name is N-[5-[4-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-2-iodophenyl]formamide.

Molecular Properties

Compound NameN-[5-[4-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-2-iodophenyl]formamide
PubChem CID89032427
Molecular FormulaC19H21F3IN5O2
Molecular Weight535.31 g/mol
Exact Mass535.07
IUPAC NameN-[5-[4-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-2-iodophenyl]formamide
SMILESCc1c(C(F)(F)F)nn(CC(=O)N2CCN(c3ccc(I)c(NC=O)c3)CC2)c1C
InChIInChI=1S/C19H21F3IN5O2/c1-12-13(2)28(25-18(12)19(20,21)22)10-17(30)27-7-5-26(6-8-27)14-3-4-15(23)16(9-14)24-11-29/h3-4,9,11H,5-8,10H2,1-2H3,(H,24,29)
InChIKeyCZCUXZQOHHBRSB-UHFFFAOYSA-N
XLogP3.04
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.31
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-2-iodophenyl]formamide?
The IUPAC name of N-[5-[4-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-2-iodophenyl]formamide (CID 89032427) is N-[5-[4-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-2-iodophenyl]formamide.
What is the SMILES notation for N-[5-[4-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-2-iodophenyl]formamide?
The canonical SMILES for N-[5-[4-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-2-iodophenyl]formamide is Cc1c(C(F)(F)F)nn(CC(=O)N2CCN(c3ccc(I)c(NC=O)c3)CC2)c1C.
What is the InChIKey of N-[5-[4-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-2-iodophenyl]formamide?
The InChIKey is CZCUXZQOHHBRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3IN5O2/c1-12-13(2)28(25-18(12)19(20,21)22)10-17(30)27-7-5-26(6-8-27)14-3-4-15(23)16(9-14)24-11-29/h3-4,9,11H,5-8,10H2,1-2H3,(H,24,29).
What are the key properties of N-[5-[4-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-2-iodophenyl]formamide?
N-[5-[4-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-2-iodophenyl]formamide has a molecular weight of 535.31 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-2-iodophenyl]formamide is sourced from PubChem (CID 89032427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).