2-[(4-chloro-3-fluorophenyl)methyl]-1-cyclobutyl-3-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]guanidine

C21H20ClF2N5 — CID 126625836

IUPAC2-[(4-chloro-3-fluorophenyl)methyl]-1-cyclobutyl-3-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]guanidine
SMILESFc1ccc(-c2cc(N/C(=N/Cc3ccc(Cl)c(F)c3)NC3CCC3)n[nH]2)cc1
InChIInChI=1S/C21H20ClF2N5/c22-17-9-4-13(10-18(17)24)12-25-21(26-16-2-1-3-16)27-20-11-19(28-29-20)14-5-7-15(23)8-6-14/h4-11,16H,1-3,12H2,(H3,25,26,27,28,29)
InChIKeyBWRSMWVVJUABPF-UHFFFAOYSA-N
MW415.88 g/mol
LogP5.12
Rot. Bonds5

About 2-[(4-chloro-3-fluorophenyl)methyl]-1-cyclobutyl-3-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]guanidine

2-[(4-chloro-3-fluorophenyl)methyl]-1-cyclobutyl-3-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]guanidine (PubChem CID 126625836) has the molecular formula C21H20ClF2N5 and a molecular weight of 415.88 g/mol. Its IUPAC name is 2-[(4-chloro-3-fluorophenyl)methyl]-1-cyclobutyl-3-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]guanidine.

Molecular Properties

Compound Name2-[(4-chloro-3-fluorophenyl)methyl]-1-cyclobutyl-3-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]guanidine
PubChem CID126625836
Molecular FormulaC21H20ClF2N5
Molecular Weight415.88 g/mol
Exact Mass415.14
IUPAC Name2-[(4-chloro-3-fluorophenyl)methyl]-1-cyclobutyl-3-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]guanidine
SMILESFc1ccc(-c2cc(N/C(=N/Cc3ccc(Cl)c(F)c3)NC3CCC3)n[nH]2)cc1
InChIInChI=1S/C21H20ClF2N5/c22-17-9-4-13(10-18(17)24)12-25-21(26-16-2-1-3-16)27-20-11-19(28-29-20)14-5-7-15(23)8-6-14/h4-11,16H,1-3,12H2,(H3,25,26,27,28,29)
InChIKeyBWRSMWVVJUABPF-UHFFFAOYSA-N
XLogP5.12
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.88
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

2-[(4-chlorophenyl)methyl]-1-cyclobutyl-3-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]guanidine
CID 126625726
2-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopentyl-3-ethylguanidine
CID 110992777
2,5-dichloro-N-[4-[[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]cyclohexyl]benzamide
CID 57465887
1-amino-3-cyclohexyl-2-[(4-fluorophenyl)methyl]guanidine
CID 116512388
4-chloro-N-[N'-cyclopentyl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
CID 126625740
4-chloro-N-[N'-(2-ethoxypropyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
CID 123659461
1-cyclopropyl-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 110988637
2-[[N-cyclopentyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111495891
N-[N'-tert-butyl-N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-chloro-3-fluorobenzamide
CID 123153520
1-cyclohexyl-2-[(3,4-difluorophenyl)methyl]guanidine
CID 62369891
2-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopropylguanidine
CID 62532592
1-cyclohexyl-2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111826149

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-fluorophenyl)methyl]-1-cyclobutyl-3-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]guanidine?
The IUPAC name of 2-[(4-chloro-3-fluorophenyl)methyl]-1-cyclobutyl-3-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]guanidine (CID 126625836) is 2-[(4-chloro-3-fluorophenyl)methyl]-1-cyclobutyl-3-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]guanidine.
What is the SMILES notation for 2-[(4-chloro-3-fluorophenyl)methyl]-1-cyclobutyl-3-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]guanidine?
The canonical SMILES for 2-[(4-chloro-3-fluorophenyl)methyl]-1-cyclobutyl-3-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]guanidine is Fc1ccc(-c2cc(N/C(=N/Cc3ccc(Cl)c(F)c3)NC3CCC3)n[nH]2)cc1.
What is the InChIKey of 2-[(4-chloro-3-fluorophenyl)methyl]-1-cyclobutyl-3-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]guanidine?
The InChIKey is BWRSMWVVJUABPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2N5/c22-17-9-4-13(10-18(17)24)12-25-21(26-16-2-1-3-16)27-20-11-19(28-29-20)14-5-7-15(23)8-6-14/h4-11,16H,1-3,12H2,(H3,25,26,27,28,29).
What are the key properties of 2-[(4-chloro-3-fluorophenyl)methyl]-1-cyclobutyl-3-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]guanidine?
2-[(4-chloro-3-fluorophenyl)methyl]-1-cyclobutyl-3-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]guanidine has a molecular weight of 415.88 g/mol, XLogP of 5.12, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-fluorophenyl)methyl]-1-cyclobutyl-3-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]guanidine is sourced from PubChem (CID 126625836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).