methyl 5-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-(3-bromo-5-methylphenyl)pyrazole-4-carboxylate

C18H22BrN5O2 — CID 129025028

IUPACmethyl 5-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-(3-bromo-5-methylphenyl)pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2cc(C)cc(Br)c2)c1C1CC1/C(N)=C/N(C)N
InChIInChI=1S/C18H22BrN5O2/c1-10-4-11(19)6-12(5-10)24-17(15(8-22-24)18(25)26-3)14-7-13(14)16(20)9-23(2)21/h4-6,8-9,13-14H,7,20-21H2,1-3H3/b16-9-
InChIKeyBSVWWYQBBTXXQO-SXGWCWSVSA-N
MW420.31 g/mol
LogP2.44
Rot. Bonds5

About methyl 5-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-(3-bromo-5-methylphenyl)pyrazole-4-carboxylate

methyl 5-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-(3-bromo-5-methylphenyl)pyrazole-4-carboxylate (PubChem CID 129025028) has the molecular formula C18H22BrN5O2 and a molecular weight of 420.31 g/mol. Its IUPAC name is methyl 5-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-(3-bromo-5-methylphenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-(3-bromo-5-methylphenyl)pyrazole-4-carboxylate
PubChem CID129025028
Molecular FormulaC18H22BrN5O2
Molecular Weight420.31 g/mol
Exact Mass419.10
IUPAC Namemethyl 5-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-(3-bromo-5-methylphenyl)pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2cc(C)cc(Br)c2)c1C1CC1/C(N)=C/N(C)N
InChIInChI=1S/C18H22BrN5O2/c1-10-4-11(19)6-12(5-10)24-17(15(8-22-24)18(25)26-3)14-7-13(14)16(20)9-23(2)21/h4-6,8-9,13-14H,7,20-21H2,1-3H3/b16-9-
InChIKeyBSVWWYQBBTXXQO-SXGWCWSVSA-N
XLogP2.44
TPSA99.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.31
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 5-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-(3-bromo-5-methylphenyl)pyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-[3-(3-hydroxyphenyl)phenyl]pyrazole-4-carboxylate
CID 129024850
ethyl 5-[(1R)-2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]pyrazole-4-carboxylate
CID 135135849
methyl 1-(3-bromophenyl)-5-[(1R,2R)-2-(5-methyl-2-pyridinyl)cyclopropyl]pyrazole-4-carboxylate
CID 126754366
methyl 5-carbamoyl-1-(3,5-dimethylphenyl)pyrazole-4-carboxylate
CID 14421311
methyl 1-(3-bromophenyl)-5-[(1R,2R)-2-(1-ethyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 158106655
methyl 1-(3-bromophenyl)-5-[2-(1-propan-2-yltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 126754435
methyl 1-(3-bromophenyl)-5-(2-pyridin-2-ylcyclopropyl)pyrazole-4-carboxylate
CID 126754299
methyl 5-[2-[(Z)-1-hydrazinyl-2-(methylamino)ethenyl]cyclopropyl]-1-[3-methyl-5-[3-[(2R)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]pyrazole-4-carboxylate
CID 145289832
[3-[4-methoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid;[3-[4-methoxycarbonyl-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid
CID 162059619
5-[2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[3-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]pyrazole-4-carboxylic acid
CID 145289724
methyl 1-[3-(chloromethyl)phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 135124275
methyl 5-carbamoyl-1-(3,5-dichlorophenyl)pyrazole-4-carboxylate
CID 14421313

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-(3-bromo-5-methylphenyl)pyrazole-4-carboxylate?
The IUPAC name of methyl 5-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-(3-bromo-5-methylphenyl)pyrazole-4-carboxylate (CID 129025028) is methyl 5-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-(3-bromo-5-methylphenyl)pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-(3-bromo-5-methylphenyl)pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-(3-bromo-5-methylphenyl)pyrazole-4-carboxylate is COC(=O)c1cnn(-c2cc(C)cc(Br)c2)c1C1CC1/C(N)=C/N(C)N.
What is the InChIKey of methyl 5-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-(3-bromo-5-methylphenyl)pyrazole-4-carboxylate?
The InChIKey is BSVWWYQBBTXXQO-SXGWCWSVSA-N. The full InChI is InChI=1S/C18H22BrN5O2/c1-10-4-11(19)6-12(5-10)24-17(15(8-22-24)18(25)26-3)14-7-13(14)16(20)9-23(2)21/h4-6,8-9,13-14H,7,20-21H2,1-3H3/b16-9-.
What are the key properties of methyl 5-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-(3-bromo-5-methylphenyl)pyrazole-4-carboxylate?
methyl 5-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-(3-bromo-5-methylphenyl)pyrazole-4-carboxylate has a molecular weight of 420.31 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-(3-bromo-5-methylphenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 129025028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).