N-[N-(3-chloro-5-fluorophenyl)-N'-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]-2-(oxan-4-yl)acetamide

C18H21ClFN5O2 — CID 136994064

IUPACN-[N-(3-chloro-5-fluorophenyl)-N'-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]-2-(oxan-4-yl)acetamide
SMILESCc1cc(/N=C(\NC(=O)CC2CCOCC2)Nc2cc(F)cc(Cl)c2)n[nH]1
InChIInChI=1S/C18H21ClFN5O2/c1-11-6-16(25-24-11)22-18(21-15-9-13(19)8-14(20)10-15)23-17(26)7-12-2-4-27-5-3-12/h6,8-10,12H,2-5,7H2,1H3,(H3,21,22,23,24,25,26)
InChIKeyXQQAQDDFVMPTKB-UHFFFAOYSA-N
MW393.85 g/mol
LogP3.54
Rot. Bonds4

About N-[N-(3-chloro-5-fluorophenyl)-N'-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]-2-(oxan-4-yl)acetamide

N-[N-(3-chloro-5-fluorophenyl)-N'-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]-2-(oxan-4-yl)acetamide (PubChem CID 136994064) has the molecular formula C18H21ClFN5O2 and a molecular weight of 393.85 g/mol. Its IUPAC name is N-[N-(3-chloro-5-fluorophenyl)-N'-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]-2-(oxan-4-yl)acetamide.

Molecular Properties

Compound NameN-[N-(3-chloro-5-fluorophenyl)-N'-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]-2-(oxan-4-yl)acetamide
PubChem CID136994064
Molecular FormulaC18H21ClFN5O2
Molecular Weight393.85 g/mol
Exact Mass393.14
IUPAC NameN-[N-(3-chloro-5-fluorophenyl)-N'-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]-2-(oxan-4-yl)acetamide
SMILESCc1cc(/N=C(\NC(=O)CC2CCOCC2)Nc2cc(F)cc(Cl)c2)n[nH]1
InChIInChI=1S/C18H21ClFN5O2/c1-11-6-16(25-24-11)22-18(21-15-9-13(19)8-14(20)10-15)23-17(26)7-12-2-4-27-5-3-12/h6,8-10,12H,2-5,7H2,1H3,(H3,21,22,23,24,25,26)
InChIKeyXQQAQDDFVMPTKB-UHFFFAOYSA-N
XLogP3.54
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.85
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 N-[N-(3-chloro-5-fluorophenyl)-N'-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]-2-(oxan-4-yl)acetamide?
The IUPAC name of N-[N-(3-chloro-5-fluorophenyl)-N'-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]-2-(oxan-4-yl)acetamide (CID 136994064) is N-[N-(3-chloro-5-fluorophenyl)-N'-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]-2-(oxan-4-yl)acetamide.
What is the SMILES notation for N-[N-(3-chloro-5-fluorophenyl)-N'-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]-2-(oxan-4-yl)acetamide?
The canonical SMILES for N-[N-(3-chloro-5-fluorophenyl)-N'-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]-2-(oxan-4-yl)acetamide is Cc1cc(/N=C(\NC(=O)CC2CCOCC2)Nc2cc(F)cc(Cl)c2)n[nH]1.
What is the InChIKey of N-[N-(3-chloro-5-fluorophenyl)-N'-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]-2-(oxan-4-yl)acetamide?
The InChIKey is XQQAQDDFVMPTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN5O2/c1-11-6-16(25-24-11)22-18(21-15-9-13(19)8-14(20)10-15)23-17(26)7-12-2-4-27-5-3-12/h6,8-10,12H,2-5,7H2,1H3,(H3,21,22,23,24,25,26).
What are the key properties of N-[N-(3-chloro-5-fluorophenyl)-N'-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]-2-(oxan-4-yl)acetamide?
N-[N-(3-chloro-5-fluorophenyl)-N'-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]-2-(oxan-4-yl)acetamide has a molecular weight of 393.85 g/mol, XLogP of 3.54, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(3-chloro-5-fluorophenyl)-N'-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]-2-(oxan-4-yl)acetamide is sourced from PubChem (CID 136994064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).