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

C21H22ClFN6O2 — CID 72947337

IUPACN-[N-[5-(3-chloro-5-fluorophenyl)-1H-pyrazol-3-yl]-N'-(1-methylcyclopentyl)carbamimidoyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1oncc1C(=O)N/C(=N\C1(C)CCCC1)Nc1cc(-c2cc(F)cc(Cl)c2)[nH]n1
InChIInChI=1S/C21H22ClFN6O2/c1-12-16(11-24-31-12)19(30)26-20(27-21(2)5-3-4-6-21)25-18-10-17(28-29-18)13-7-14(22)9-15(23)8-13/h7-11H,3-6H2,1-2H3,(H3,25,26,27,28,29,30)
InChIKeyLPWJHCDPDNKTFQ-UHFFFAOYSA-N
MW444.90 g/mol
LogP4.70
Rot. Bonds4

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

N-[N-[5-(3-chloro-5-fluorophenyl)-1H-pyrazol-3-yl]-N'-(1-methylcyclopentyl)carbamimidoyl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 72947337) has the molecular formula C21H22ClFN6O2 and a molecular weight of 444.90 g/mol. Its IUPAC name is N-[N-[5-(3-chloro-5-fluorophenyl)-1H-pyrazol-3-yl]-N'-(1-methylcyclopentyl)carbamimidoyl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[N-[5-(3-chloro-5-fluorophenyl)-1H-pyrazol-3-yl]-N'-(1-methylcyclopentyl)carbamimidoyl]-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID72947337
Molecular FormulaC21H22ClFN6O2
Molecular Weight444.90 g/mol
Exact Mass444.15
IUPAC NameN-[N-[5-(3-chloro-5-fluorophenyl)-1H-pyrazol-3-yl]-N'-(1-methylcyclopentyl)carbamimidoyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1oncc1C(=O)N/C(=N\C1(C)CCCC1)Nc1cc(-c2cc(F)cc(Cl)c2)[nH]n1
InChIInChI=1S/C21H22ClFN6O2/c1-12-16(11-24-31-12)19(30)26-20(27-21(2)5-3-4-6-21)25-18-10-17(28-29-18)13-7-14(22)9-15(23)8-13/h7-11H,3-6H2,1-2H3,(H3,25,26,27,28,29,30)
InChIKeyLPWJHCDPDNKTFQ-UHFFFAOYSA-N
XLogP4.70
TPSA108.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.90
LogP ≤ 54.70
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'-propan-2-ylcarbamimidoyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 123849115
N-[N-(5-tert-butyl-1H-pyrazol-3-yl)-N'-(1-methylcyclobutyl)carbamimidoyl]-4-chlorobenzamide
CID 57383162
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
4-chloro-N-[N'-cyclopentyl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
CID 126625740
6-amino-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]pyridine-3-carboxamide
CID 166319450
2-[(4-chlorophenyl)methyl]-1-cyclobutyl-3-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]guanidine
CID 126625726
N-[N'-cyclobutyl-N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 126625739
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
3-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide
CID 123535289
N-(4-amino-2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 16775776

Frequently Asked Questions

What is the IUPAC name of N-[N-[5-(3-chloro-5-fluorophenyl)-1H-pyrazol-3-yl]-N'-(1-methylcyclopentyl)carbamimidoyl]-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[N-[5-(3-chloro-5-fluorophenyl)-1H-pyrazol-3-yl]-N'-(1-methylcyclopentyl)carbamimidoyl]-5-methyl-1,2-oxazole-4-carboxamide (CID 72947337) is N-[N-[5-(3-chloro-5-fluorophenyl)-1H-pyrazol-3-yl]-N'-(1-methylcyclopentyl)carbamimidoyl]-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'-(1-methylcyclopentyl)carbamimidoyl]-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[N-[5-(3-chloro-5-fluorophenyl)-1H-pyrazol-3-yl]-N'-(1-methylcyclopentyl)carbamimidoyl]-5-methyl-1,2-oxazole-4-carboxamide is Cc1oncc1C(=O)N/C(=N\C1(C)CCCC1)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'-(1-methylcyclopentyl)carbamimidoyl]-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is LPWJHCDPDNKTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN6O2/c1-12-16(11-24-31-12)19(30)26-20(27-21(2)5-3-4-6-21)25-18-10-17(28-29-18)13-7-14(22)9-15(23)8-13/h7-11H,3-6H2,1-2H3,(H3,25,26,27,28,29,30).
What are the key properties of N-[N-[5-(3-chloro-5-fluorophenyl)-1H-pyrazol-3-yl]-N'-(1-methylcyclopentyl)carbamimidoyl]-5-methyl-1,2-oxazole-4-carboxamide?
N-[N-[5-(3-chloro-5-fluorophenyl)-1H-pyrazol-3-yl]-N'-(1-methylcyclopentyl)carbamimidoyl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 444.90 g/mol, XLogP of 4.70, 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'-(1-methylcyclopentyl)carbamimidoyl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 72947337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).