[[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]methylidene]cyanamide

C25H22ClF3N6O2 — CID 11699382

IUPAC[[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]methylidene]cyanamide
SMILESN#C/N=C(\N1CC(Oc2cccc(C(F)(F)F)c2)C1)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C25H22ClF3N6O2/c26-18-8-6-16(7-9-18)23-21(34-10-2-5-22(34)36)14-35(32-23)24(31-15-30)33-12-20(13-33)37-19-4-1-3-17(11-19)25(27,28)29/h1,3-4,6-9,11,20-21H,2,5,10,12-14H2/b31-24+
InChIKeyDQQXSKOXZIAQIO-QFMPWRQOSA-N
MW530.94 g/mol
LogP3.97
Rot. Bonds4

About [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]methylidene]cyanamide

[[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]methylidene]cyanamide (PubChem CID 11699382) has the molecular formula C25H22ClF3N6O2 and a molecular weight of 530.94 g/mol. Its IUPAC name is [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]methylidene]cyanamide.

Molecular Properties

Compound Name[[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]methylidene]cyanamide
PubChem CID11699382
Molecular FormulaC25H22ClF3N6O2
Molecular Weight530.94 g/mol
Exact Mass530.14
IUPAC Name[[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]methylidene]cyanamide
SMILESN#C/N=C(\N1CC(Oc2cccc(C(F)(F)F)c2)C1)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C25H22ClF3N6O2/c26-18-8-6-16(7-9-18)23-21(34-10-2-5-22(34)36)14-35(32-23)24(31-15-30)33-12-20(13-33)37-19-4-1-3-17(11-19)25(27,28)29/h1,3-4,6-9,11,20-21H,2,5,10,12-14H2/b31-24+
InChIKeyDQQXSKOXZIAQIO-QFMPWRQOSA-N
XLogP3.97
TPSA84.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.94
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]methylidene]cyanamide?
The IUPAC name of [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]methylidene]cyanamide (CID 11699382) is [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]methylidene]cyanamide.
What is the SMILES notation for [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]methylidene]cyanamide?
The canonical SMILES for [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]methylidene]cyanamide is N#C/N=C(\N1CC(Oc2cccc(C(F)(F)F)c2)C1)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]methylidene]cyanamide?
The InChIKey is DQQXSKOXZIAQIO-QFMPWRQOSA-N. The full InChI is InChI=1S/C25H22ClF3N6O2/c26-18-8-6-16(7-9-18)23-21(34-10-2-5-22(34)36)14-35(32-23)24(31-15-30)33-12-20(13-33)37-19-4-1-3-17(11-19)25(27,28)29/h1,3-4,6-9,11,20-21H,2,5,10,12-14H2/b31-24+.
What are the key properties of [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]methylidene]cyanamide?
[[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]methylidene]cyanamide has a molecular weight of 530.94 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]methylidene]cyanamide is sourced from PubChem (CID 11699382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).