N-[N-[5-(3-chloro-5-fluorophenyl)-1H-pyrazol-3-yl]-N'-propan-2-ylcarbamimidoyl]-5-methyl-1,2-oxazole-4-carboxamide

C18H18ClFN6O2 — CID 123849115

IUPACN-[N-[5-(3-chloro-5-fluorophenyl)-1H-pyrazol-3-yl]-N'-propan-2-ylcarbamimidoyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1oncc1C(=O)N/C(=N\C(C)C)Nc1cc(-c2cc(F)cc(Cl)c2)[nH]n1
InChIInChI=1S/C18H18ClFN6O2/c1-9(2)22-18(24-17(27)14-8-21-28-10(14)3)23-16-7-15(25-26-16)11-4-12(19)6-13(20)5-11/h4-9H,1-3H3,(H3,22,23,24,25,26,27)
InChIKeyCKQYKCPSLVYYJN-UHFFFAOYSA-N
MW404.83 g/mol
LogP3.77
Rot. Bonds4

About N-[N-[5-(3-chloro-5-fluorophenyl)-1H-pyrazol-3-yl]-N'-propan-2-ylcarbamimidoyl]-5-methyl-1,2-oxazole-4-carboxamide

N-[N-[5-(3-chloro-5-fluorophenyl)-1H-pyrazol-3-yl]-N'-propan-2-ylcarbamimidoyl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 123849115) has the molecular formula C18H18ClFN6O2 and a molecular weight of 404.83 g/mol. Its IUPAC name is N-[N-[5-(3-chloro-5-fluorophenyl)-1H-pyrazol-3-yl]-N'-propan-2-ylcarbamimidoyl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[N-[5-(3-chloro-5-fluorophenyl)-1H-pyrazol-3-yl]-N'-propan-2-ylcarbamimidoyl]-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID123849115
Molecular FormulaC18H18ClFN6O2
Molecular Weight404.83 g/mol
Exact Mass404.12
IUPAC NameN-[N-[5-(3-chloro-5-fluorophenyl)-1H-pyrazol-3-yl]-N'-propan-2-ylcarbamimidoyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1oncc1C(=O)N/C(=N\C(C)C)Nc1cc(-c2cc(F)cc(Cl)c2)[nH]n1
InChIInChI=1S/C18H18ClFN6O2/c1-9(2)22-18(24-17(27)14-8-21-28-10(14)3)23-16-7-15(25-26-16)11-4-12(19)6-13(20)5-11/h4-9H,1-3H3,(H3,22,23,24,25,26,27)
InChIKeyCKQYKCPSLVYYJN-UHFFFAOYSA-N
XLogP3.77
TPSA108.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.83
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[N-[5-(3-chloro-5-fluorophenyl)-1H-pyrazol-3-yl]-N'-(1-methylcyclopentyl)carbamimidoyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 72947337
N-[N'-butan-2-yl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-chlorobenzamide
CID 123932008
5-methyl-N-(5-propan-2-yl-1H-pyrazol-3-yl)-1,2-oxazole-4-carboxamide
CID 113433770
N-[N'-(1-cyanopropan-2-yl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide
CID 126625821
2,4-dichloro-N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]benzamide
CID 5348678
N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,4-difluorobenzamide
CID 123659398
4-chloro-N-[N'-cyclopentyl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
CID 126625740
5-methyl-N-propan-2-yl-1,2-oxazole-4-carboxamide
CID 1477707
2-(3-chloro-5-fluorophenyl)-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 59540821
2-[(4-chlorophenyl)methyl]-1-cyclobutyl-3-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]guanidine
CID 126625726
6-amino-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]pyridine-3-carboxamide
CID 166319450
N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 162279571

Frequently Asked Questions

What is the IUPAC name of N-[N-[5-(3-chloro-5-fluorophenyl)-1H-pyrazol-3-yl]-N'-propan-2-ylcarbamimidoyl]-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[N-[5-(3-chloro-5-fluorophenyl)-1H-pyrazol-3-yl]-N'-propan-2-ylcarbamimidoyl]-5-methyl-1,2-oxazole-4-carboxamide (CID 123849115) is N-[N-[5-(3-chloro-5-fluorophenyl)-1H-pyrazol-3-yl]-N'-propan-2-ylcarbamimidoyl]-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[N-[5-(3-chloro-5-fluorophenyl)-1H-pyrazol-3-yl]-N'-propan-2-ylcarbamimidoyl]-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[N-[5-(3-chloro-5-fluorophenyl)-1H-pyrazol-3-yl]-N'-propan-2-ylcarbamimidoyl]-5-methyl-1,2-oxazole-4-carboxamide is Cc1oncc1C(=O)N/C(=N\C(C)C)Nc1cc(-c2cc(F)cc(Cl)c2)[nH]n1.
What is the InChIKey of N-[N-[5-(3-chloro-5-fluorophenyl)-1H-pyrazol-3-yl]-N'-propan-2-ylcarbamimidoyl]-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is CKQYKCPSLVYYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN6O2/c1-9(2)22-18(24-17(27)14-8-21-28-10(14)3)23-16-7-15(25-26-16)11-4-12(19)6-13(20)5-11/h4-9H,1-3H3,(H3,22,23,24,25,26,27).
What are the key properties of N-[N-[5-(3-chloro-5-fluorophenyl)-1H-pyrazol-3-yl]-N'-propan-2-ylcarbamimidoyl]-5-methyl-1,2-oxazole-4-carboxamide?
N-[N-[5-(3-chloro-5-fluorophenyl)-1H-pyrazol-3-yl]-N'-propan-2-ylcarbamimidoyl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 404.83 g/mol, XLogP of 3.77, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-[5-(3-chloro-5-fluorophenyl)-1H-pyrazol-3-yl]-N'-propan-2-ylcarbamimidoyl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 123849115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).