[[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] N-(4-chlorophenyl)carbamate

C13H11ClF3N5O2 — CID 2809252

IUPAC[[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] N-(4-chlorophenyl)carbamate
SMILESNC(Cn1ccc(C(F)(F)F)n1)=NOC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H11ClF3N5O2/c14-8-1-3-9(4-2-8)19-12(23)24-21-11(18)7-22-6-5-10(20-22)13(15,16)17/h1-6H,7H2,(H2,18,21)(H,19,23)
InChIKeyMPPOKABGOLKOQS-UHFFFAOYSA-N
MW361.71 g/mol
LogP3.08
Rot. Bonds4

About [[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] N-(4-chlorophenyl)carbamate

[[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] N-(4-chlorophenyl)carbamate (PubChem CID 2809252) has the molecular formula C13H11ClF3N5O2 and a molecular weight of 361.71 g/mol. Its IUPAC name is [[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] N-(4-chlorophenyl)carbamate.

Molecular Properties

Compound Name[[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] N-(4-chlorophenyl)carbamate
PubChem CID2809252
Molecular FormulaC13H11ClF3N5O2
Molecular Weight361.71 g/mol
Exact Mass361.06
IUPAC Name[[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] N-(4-chlorophenyl)carbamate
SMILESNC(Cn1ccc(C(F)(F)F)n1)=NOC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H11ClF3N5O2/c14-8-1-3-9(4-2-8)19-12(23)24-21-11(18)7-22-6-5-10(20-22)13(15,16)17/h1-6H,7H2,(H2,18,21)(H,19,23)
InChIKeyMPPOKABGOLKOQS-UHFFFAOYSA-N
XLogP3.08
TPSA94.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.71
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-N'-(1-ethylpyrazol-4-yl)oxamide
CID 57523322
[[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] N-[4-(trifluoromethylsulfanyl)phenyl]carbamate
CID 2809253
Cyto4H3
CID 5714496
[(Z)-[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] N-(4-chlorophenyl)carbamate
CID 5778305
1-(4-Chloro-3-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)urea
CID 47223568
1-(3,4-dichlorophenyl)-3-(2-(3-(trifluoromethyl)-1H-pyrazol-1-yl)ethyl)urea
CID 71808085
[(Z)-(4-chloro-1-methylpyrazol-3-yl)methylideneamino] N-(4-chlorophenyl)carbamate
CID 5783465
N-(4-chlorophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 2809210
1H-Pyrazole-1-ethanimidamide, 3-(trifluoromethyl)-N-[[[[4-[(trifluoromethyl)thio]phenyl]amino]carbonyl]oxy]-
CID 6270283
N-(4-chloro-2-fluorophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 26696400
N-(4-chloro-2-fluorophenyl)-2-{[1-methyl-3-(1H-pyrazol-1-yl)propyl]amino}acetamide
CID 50953077
1-(3-Chlorophenyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea
CID 72041720

Frequently Asked Questions

What is the IUPAC name of [[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] N-(4-chlorophenyl)carbamate?
The IUPAC name of [[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] N-(4-chlorophenyl)carbamate (CID 2809252) is [[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] N-(4-chlorophenyl)carbamate.
What is the SMILES notation for [[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] N-(4-chlorophenyl)carbamate?
The canonical SMILES for [[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] N-(4-chlorophenyl)carbamate is NC(Cn1ccc(C(F)(F)F)n1)=NOC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of [[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] N-(4-chlorophenyl)carbamate?
The InChIKey is MPPOKABGOLKOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N5O2/c14-8-1-3-9(4-2-8)19-12(23)24-21-11(18)7-22-6-5-10(20-22)13(15,16)17/h1-6H,7H2,(H2,18,21)(H,19,23).
What are the key properties of [[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] N-(4-chlorophenyl)carbamate?
[[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] N-(4-chlorophenyl)carbamate has a molecular weight of 361.71 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] N-(4-chlorophenyl)carbamate is sourced from PubChem (CID 2809252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).