[[amino-[4-[(3-methoxycarbonylazetidin-1-yl)methyl]phenyl]methylidene]amino] 5-amino-1-phenylpyrazole-4-carboxylate

C23H24N6O4 — CID 76806753

IUPAC[[amino-[4-[(3-methoxycarbonylazetidin-1-yl)methyl]phenyl]methylidene]amino] 5-amino-1-phenylpyrazole-4-carboxylate
SMILESCOC(=O)C1CN(Cc2ccc(C(N)=NOC(=O)c3cnn(-c4ccccc4)c3N)cc2)C1
InChIInChI=1S/C23H24N6O4/c1-32-22(30)17-13-28(14-17)12-15-7-9-16(10-8-15)20(24)27-33-23(31)19-11-26-29(21(19)25)18-5-3-2-4-6-18/h2-11,17H,12-14,25H2,1H3,(H2,24,27)
InChIKeyNBCVPFNJNOCOSX-UHFFFAOYSA-N
MW448.48 g/mol
LogP1.54
Rot. Bonds7

About [[amino-[4-[(3-methoxycarbonylazetidin-1-yl)methyl]phenyl]methylidene]amino] 5-amino-1-phenylpyrazole-4-carboxylate

[[amino-[4-[(3-methoxycarbonylazetidin-1-yl)methyl]phenyl]methylidene]amino] 5-amino-1-phenylpyrazole-4-carboxylate (PubChem CID 76806753) has the molecular formula C23H24N6O4 and a molecular weight of 448.48 g/mol. Its IUPAC name is [[amino-[4-[(3-methoxycarbonylazetidin-1-yl)methyl]phenyl]methylidene]amino] 5-amino-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[[amino-[4-[(3-methoxycarbonylazetidin-1-yl)methyl]phenyl]methylidene]amino] 5-amino-1-phenylpyrazole-4-carboxylate
PubChem CID76806753
Molecular FormulaC23H24N6O4
Molecular Weight448.48 g/mol
Exact Mass448.19
IUPAC Name[[amino-[4-[(3-methoxycarbonylazetidin-1-yl)methyl]phenyl]methylidene]amino] 5-amino-1-phenylpyrazole-4-carboxylate
SMILESCOC(=O)C1CN(Cc2ccc(C(N)=NOC(=O)c3cnn(-c4ccccc4)c3N)cc2)C1
InChIInChI=1S/C23H24N6O4/c1-32-22(30)17-13-28(14-17)12-15-7-9-16(10-8-15)20(24)27-33-23(31)19-11-26-29(21(19)25)18-5-3-2-4-6-18/h2-11,17H,12-14,25H2,1H3,(H2,24,27)
InChIKeyNBCVPFNJNOCOSX-UHFFFAOYSA-N
XLogP1.54
TPSA138.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[amino-[4-[(3-methoxycarbonylazetidin-1-yl)methyl]phenyl]methylidene]amino] 5-amino-1-phenylpyrazole-4-carboxylate with MolForge

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Related Compounds

[(Z)-[amino-[4-[(3-methoxycarbonylazetidin-1-yl)methyl]phenyl]methylidene]amino] 5-amino-1-phenylpyrazole-4-carboxylate
CID 58504345
[(Z)-[amino-[4-[(3-methoxycarbonylazetidin-1-yl)methyl]phenyl]methylidene]amino] 3-amino-1-phenylpyrazole-4-carboxylate
CID 89284407
methyl 5-amino-1-[4-(4-phenylbutan-2-ylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46363542
methyl 5-amino-1-[4-[benzyl(ethyl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363473
ethyl 5-amino-1-[4-[(2-benzyl-1,3-dihydroisoindol-5-yl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363466
tert-butyl 1-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]azetidine-3-carboxylate
CID 58504340
methyl 5-amino-1-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxylate
CID 46363469
ethyl 5-amino-1-[4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363442
5-amino-1-phenyl-N-propan-2-ylpyrazole-4-carboxamide
CID 14118804
methyl 5-amino-1-[4-(3-methylbutylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46363518
ethyl 5-amino-1-[4-(3-phenylpropylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46363360
methyl 1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-3-carboxylate
CID 112730539

Frequently Asked Questions

What is the IUPAC name of [[amino-[4-[(3-methoxycarbonylazetidin-1-yl)methyl]phenyl]methylidene]amino] 5-amino-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [[amino-[4-[(3-methoxycarbonylazetidin-1-yl)methyl]phenyl]methylidene]amino] 5-amino-1-phenylpyrazole-4-carboxylate (CID 76806753) is [[amino-[4-[(3-methoxycarbonylazetidin-1-yl)methyl]phenyl]methylidene]amino] 5-amino-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [[amino-[4-[(3-methoxycarbonylazetidin-1-yl)methyl]phenyl]methylidene]amino] 5-amino-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [[amino-[4-[(3-methoxycarbonylazetidin-1-yl)methyl]phenyl]methylidene]amino] 5-amino-1-phenylpyrazole-4-carboxylate is COC(=O)C1CN(Cc2ccc(C(N)=NOC(=O)c3cnn(-c4ccccc4)c3N)cc2)C1.
What is the InChIKey of [[amino-[4-[(3-methoxycarbonylazetidin-1-yl)methyl]phenyl]methylidene]amino] 5-amino-1-phenylpyrazole-4-carboxylate?
The InChIKey is NBCVPFNJNOCOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O4/c1-32-22(30)17-13-28(14-17)12-15-7-9-16(10-8-15)20(24)27-33-23(31)19-11-26-29(21(19)25)18-5-3-2-4-6-18/h2-11,17H,12-14,25H2,1H3,(H2,24,27).
What are the key properties of [[amino-[4-[(3-methoxycarbonylazetidin-1-yl)methyl]phenyl]methylidene]amino] 5-amino-1-phenylpyrazole-4-carboxylate?
[[amino-[4-[(3-methoxycarbonylazetidin-1-yl)methyl]phenyl]methylidene]amino] 5-amino-1-phenylpyrazole-4-carboxylate has a molecular weight of 448.48 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[4-[(3-methoxycarbonylazetidin-1-yl)methyl]phenyl]methylidene]amino] 5-amino-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 76806753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).