N-[N-(5-tert-butyl-1H-pyrazol-3-yl)-N'-(1-methylcyclobutyl)carbamimidoyl]-4-chlorobenzamide

C20H26ClN5O — CID 57383162

IUPACN-[N-(5-tert-butyl-1H-pyrazol-3-yl)-N'-(1-methylcyclobutyl)carbamimidoyl]-4-chlorobenzamide
SMILESCC1(/N=C(/NC(=O)c2ccc(Cl)cc2)Nc2cc(C(C)(C)C)[nH]n2)CCC1
InChIInChI=1S/C20H26ClN5O/c1-19(2,3)15-12-16(26-25-15)22-18(24-20(4)10-5-11-20)23-17(27)13-6-8-14(21)9-7-13/h6-9,12H,5,10-11H2,1-4H3,(H3,22,23,24,25,26,27)
InChIKeyCGOSHASEIPTYTK-UHFFFAOYSA-N
MW387.92 g/mol
LogP4.50
Rot. Bonds3

About N-[N-(5-tert-butyl-1H-pyrazol-3-yl)-N'-(1-methylcyclobutyl)carbamimidoyl]-4-chlorobenzamide

N-[N-(5-tert-butyl-1H-pyrazol-3-yl)-N'-(1-methylcyclobutyl)carbamimidoyl]-4-chlorobenzamide (PubChem CID 57383162) has the molecular formula C20H26ClN5O and a molecular weight of 387.92 g/mol. Its IUPAC name is N-[N-(5-tert-butyl-1H-pyrazol-3-yl)-N'-(1-methylcyclobutyl)carbamimidoyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[N-(5-tert-butyl-1H-pyrazol-3-yl)-N'-(1-methylcyclobutyl)carbamimidoyl]-4-chlorobenzamide
PubChem CID57383162
Molecular FormulaC20H26ClN5O
Molecular Weight387.92 g/mol
Exact Mass387.18
IUPAC NameN-[N-(5-tert-butyl-1H-pyrazol-3-yl)-N'-(1-methylcyclobutyl)carbamimidoyl]-4-chlorobenzamide
SMILESCC1(/N=C(/NC(=O)c2ccc(Cl)cc2)Nc2cc(C(C)(C)C)[nH]n2)CCC1
InChIInChI=1S/C20H26ClN5O/c1-19(2,3)15-12-16(26-25-15)22-18(24-20(4)10-5-11-20)23-17(27)13-6-8-14(21)9-7-13/h6-9,12H,5,10-11H2,1-4H3,(H3,22,23,24,25,26,27)
InChIKeyCGOSHASEIPTYTK-UHFFFAOYSA-N
XLogP4.50
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.92
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

4-chloro-N-[N'-[(1S)-1-cyclohexylethyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide
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N-(5-tert-butyl-1H-pyrazol-3-yl)-4-chloro-3-methylbenzamide
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4-amino-3-bromo-N-(5-tert-butyl-1H-pyrazol-3-yl)benzamide
CID 104618642
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2-[1-(aminomethyl)cyclobutyl]-N-(5-tert-butyl-1H-pyrazol-3-yl)acetamide
CID 104618585
4-chloro-N-[N'-cyclobutyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
CID 67965742
N-[N'-cyclopentyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 88534785
N-[N-[5-(3-chloro-5-fluorophenyl)-1H-pyrazol-3-yl]-N'-(1-methylcyclopentyl)carbamimidoyl]-5-methyl-1,2-oxazole-4-carboxamide
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N-(5-tert-butyl-1H-pyrazol-3-yl)-2,2-dichloroacetamide
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Frequently Asked Questions

What is the IUPAC name of N-[N-(5-tert-butyl-1H-pyrazol-3-yl)-N'-(1-methylcyclobutyl)carbamimidoyl]-4-chlorobenzamide?
The IUPAC name of N-[N-(5-tert-butyl-1H-pyrazol-3-yl)-N'-(1-methylcyclobutyl)carbamimidoyl]-4-chlorobenzamide (CID 57383162) is N-[N-(5-tert-butyl-1H-pyrazol-3-yl)-N'-(1-methylcyclobutyl)carbamimidoyl]-4-chlorobenzamide.
What is the SMILES notation for N-[N-(5-tert-butyl-1H-pyrazol-3-yl)-N'-(1-methylcyclobutyl)carbamimidoyl]-4-chlorobenzamide?
The canonical SMILES for N-[N-(5-tert-butyl-1H-pyrazol-3-yl)-N'-(1-methylcyclobutyl)carbamimidoyl]-4-chlorobenzamide is CC1(/N=C(/NC(=O)c2ccc(Cl)cc2)Nc2cc(C(C)(C)C)[nH]n2)CCC1.
What is the InChIKey of N-[N-(5-tert-butyl-1H-pyrazol-3-yl)-N'-(1-methylcyclobutyl)carbamimidoyl]-4-chlorobenzamide?
The InChIKey is CGOSHASEIPTYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O/c1-19(2,3)15-12-16(26-25-15)22-18(24-20(4)10-5-11-20)23-17(27)13-6-8-14(21)9-7-13/h6-9,12H,5,10-11H2,1-4H3,(H3,22,23,24,25,26,27).
What are the key properties of N-[N-(5-tert-butyl-1H-pyrazol-3-yl)-N'-(1-methylcyclobutyl)carbamimidoyl]-4-chlorobenzamide?
N-[N-(5-tert-butyl-1H-pyrazol-3-yl)-N'-(1-methylcyclobutyl)carbamimidoyl]-4-chlorobenzamide has a molecular weight of 387.92 g/mol, XLogP of 4.50, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(5-tert-butyl-1H-pyrazol-3-yl)-N'-(1-methylcyclobutyl)carbamimidoyl]-4-chlorobenzamide is sourced from PubChem (CID 57383162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).