N-[N'-butan-2-yl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-chlorobenzamide

C21H20ClF2N5O — CID 123932008

IUPACN-[N'-butan-2-yl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-chlorobenzamide
SMILESCCC(C)/N=C(\NC(=O)c1ccc(Cl)cc1)Nc1cc(-c2cc(F)cc(F)c2)[nH]n1
InChIInChI=1S/C21H20ClF2N5O/c1-3-12(2)25-21(27-20(30)13-4-6-15(22)7-5-13)26-19-11-18(28-29-19)14-8-16(23)10-17(24)9-14/h4-12H,3H2,1-2H3,(H3,25,26,27,28,29,30)
InChIKeyQNXVVRBXWQFDJQ-UHFFFAOYSA-N
MW431.87 g/mol
LogP5.00
Rot. Bonds5

About N-[N'-butan-2-yl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-chlorobenzamide

N-[N'-butan-2-yl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-chlorobenzamide (PubChem CID 123932008) has the molecular formula C21H20ClF2N5O and a molecular weight of 431.87 g/mol. Its IUPAC name is N-[N'-butan-2-yl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[N'-butan-2-yl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-chlorobenzamide
PubChem CID123932008
Molecular FormulaC21H20ClF2N5O
Molecular Weight431.87 g/mol
Exact Mass431.13
IUPAC NameN-[N'-butan-2-yl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-chlorobenzamide
SMILESCCC(C)/N=C(\NC(=O)c1ccc(Cl)cc1)Nc1cc(-c2cc(F)cc(F)c2)[nH]n1
InChIInChI=1S/C21H20ClF2N5O/c1-3-12(2)25-21(27-20(30)13-4-6-15(22)7-5-13)26-19-11-18(28-29-19)14-8-16(23)10-17(24)9-14/h4-12H,3H2,1-2H3,(H3,25,26,27,28,29,30)
InChIKeyQNXVVRBXWQFDJQ-UHFFFAOYSA-N
XLogP5.00
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.87
LogP ≤ 55.00
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

N-[N'-(1-cyanopropan-2-yl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide
CID 126625821
4-chloro-N-[N'-cyclopentyl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
CID 126625740
4-chloro-N-[N'-[(2S)-1-ethoxypropan-2-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]-3-fluorobenzamide
CID 118375817
N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 162279571
4-chloro-N-[N'-(2-ethoxypropyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
CID 123659461
N-[N-[5-(3-chloro-5-fluorophenyl)-1H-pyrazol-3-yl]-N'-propan-2-ylcarbamimidoyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 123849115
4-chloro-N-[N'-[(1S)-1-cyclohexylethyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide
CID 67965830
N-[N-[5-(2-fluoro-4-hydroxyphenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 137092956
3-cyano-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide
CID 126625746
N-[N'-(3-ethoxypropyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide
CID 123888700
N-[N'-tert-butyl-N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-chloro-3-fluorobenzamide
CID 123153520
6-amino-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]pyridine-3-carboxamide
CID 166319450

Frequently Asked Questions

What is the IUPAC name of N-[N'-butan-2-yl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-chlorobenzamide?
The IUPAC name of N-[N'-butan-2-yl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-chlorobenzamide (CID 123932008) is N-[N'-butan-2-yl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-chlorobenzamide.
What is the SMILES notation for N-[N'-butan-2-yl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-chlorobenzamide?
The canonical SMILES for N-[N'-butan-2-yl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-chlorobenzamide is CCC(C)/N=C(\NC(=O)c1ccc(Cl)cc1)Nc1cc(-c2cc(F)cc(F)c2)[nH]n1.
What is the InChIKey of N-[N'-butan-2-yl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-chlorobenzamide?
The InChIKey is QNXVVRBXWQFDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2N5O/c1-3-12(2)25-21(27-20(30)13-4-6-15(22)7-5-13)26-19-11-18(28-29-19)14-8-16(23)10-17(24)9-14/h4-12H,3H2,1-2H3,(H3,25,26,27,28,29,30).
What are the key properties of N-[N'-butan-2-yl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-chlorobenzamide?
N-[N'-butan-2-yl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-chlorobenzamide has a molecular weight of 431.87 g/mol, XLogP of 5.00, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-butan-2-yl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-chlorobenzamide is sourced from PubChem (CID 123932008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).