2-[(4-chlorophenyl)methyl]-1-cyclobutyl-3-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]guanidine

C21H20ClF2N5 — CID 126625726

IUPAC2-[(4-chlorophenyl)methyl]-1-cyclobutyl-3-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]guanidine
SMILESFc1cc(F)cc(-c2cc(N/C(=N/Cc3ccc(Cl)cc3)NC3CCC3)n[nH]2)c1
InChIInChI=1S/C21H20ClF2N5/c22-15-6-4-13(5-7-15)12-25-21(26-18-2-1-3-18)27-20-11-19(28-29-20)14-8-16(23)10-17(24)9-14/h4-11,18H,1-3,12H2,(H3,25,26,27,28,29)
InChIKeyUCQNEDONQDSGIO-UHFFFAOYSA-N
MW415.88 g/mol
LogP5.12
Rot. Bonds5

About 2-[(4-chlorophenyl)methyl]-1-cyclobutyl-3-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]guanidine

2-[(4-chlorophenyl)methyl]-1-cyclobutyl-3-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]guanidine (PubChem CID 126625726) has the molecular formula C21H20ClF2N5 and a molecular weight of 415.88 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-1-cyclobutyl-3-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]guanidine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-1-cyclobutyl-3-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]guanidine
PubChem CID126625726
Molecular FormulaC21H20ClF2N5
Molecular Weight415.88 g/mol
Exact Mass415.14
IUPAC Name2-[(4-chlorophenyl)methyl]-1-cyclobutyl-3-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]guanidine
SMILESFc1cc(F)cc(-c2cc(N/C(=N/Cc3ccc(Cl)cc3)NC3CCC3)n[nH]2)c1
InChIInChI=1S/C21H20ClF2N5/c22-15-6-4-13(5-7-15)12-25-21(26-18-2-1-3-18)27-20-11-19(28-29-20)14-8-16(23)10-17(24)9-14/h4-11,18H,1-3,12H2,(H3,25,26,27,28,29)
InChIKeyUCQNEDONQDSGIO-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-chloro-3-fluorophenyl)methyl]-1-cyclobutyl-3-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]guanidine
CID 126625836
4-chloro-N-[N'-cyclopentyl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
CID 126625740
1-amino-3-cyclohexyl-2-[(4-fluorophenyl)methyl]guanidine
CID 116512388
2-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopentyl-3-ethylguanidine
CID 110992777
N-[N'-butan-2-yl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-chlorobenzamide
CID 123932008
1-cyclopropyl-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 110988637
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190887
2-[[N-cyclopentyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111495891
2,5-dichloro-N-[4-[[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]cyclohexyl]benzamide
CID 57465887
1-cyclohexyl-2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111826149
N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-2-sulfanylacetamide
CID 25260346
2-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylacetamide
CID 111131304

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-1-cyclobutyl-3-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]guanidine?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-1-cyclobutyl-3-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]guanidine (CID 126625726) is 2-[(4-chlorophenyl)methyl]-1-cyclobutyl-3-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]guanidine.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-1-cyclobutyl-3-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]guanidine?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-1-cyclobutyl-3-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]guanidine is Fc1cc(F)cc(-c2cc(N/C(=N/Cc3ccc(Cl)cc3)NC3CCC3)n[nH]2)c1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-1-cyclobutyl-3-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]guanidine?
The InChIKey is UCQNEDONQDSGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2N5/c22-15-6-4-13(5-7-15)12-25-21(26-18-2-1-3-18)27-20-11-19(28-29-20)14-8-16(23)10-17(24)9-14/h4-11,18H,1-3,12H2,(H3,25,26,27,28,29).
What are the key properties of 2-[(4-chlorophenyl)methyl]-1-cyclobutyl-3-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]guanidine?
2-[(4-chlorophenyl)methyl]-1-cyclobutyl-3-[5-(3,5-difluorophenyl)-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-chlorophenyl)methyl]-1-cyclobutyl-3-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]guanidine is sourced from PubChem (CID 126625726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).