N-[(Z)-1-[[1-chloro-3-methylimino-3-[(5-methyl-1H-pyrazol-3-yl)amino]prop-1-enyl]amino]prop-1-enyl]cyclopropanecarboxamide

C15H21ClN6O — CID 163773907

IUPACN-[(Z)-1-[[1-chloro-3-methylimino-3-[(5-methyl-1H-pyrazol-3-yl)amino]prop-1-enyl]amino]prop-1-enyl]cyclopropanecarboxamide
SMILESC/C=C(/NC(=O)C1CC1)NC(Cl)=C/C(=N\C)Nc1cc(C)[nH]n1
InChIInChI=1S/C15H21ClN6O/c1-4-12(20-15(23)10-5-6-10)18-11(16)8-13(17-3)19-14-7-9(2)21-22-14/h4,7-8,10,18H,5-6H2,1-3H3,(H,20,23)(H2,17,19,21,22)/b11-8?,12-4+
InChIKeyCBRYFRPCTRGUIE-IGLHGXLNSA-N
MW336.83 g/mol
LogP2.22
Rot. Bonds6

About N-[(Z)-1-[[1-chloro-3-methylimino-3-[(5-methyl-1H-pyrazol-3-yl)amino]prop-1-enyl]amino]prop-1-enyl]cyclopropanecarboxamide

N-[(Z)-1-[[1-chloro-3-methylimino-3-[(5-methyl-1H-pyrazol-3-yl)amino]prop-1-enyl]amino]prop-1-enyl]cyclopropanecarboxamide (PubChem CID 163773907) has the molecular formula C15H21ClN6O and a molecular weight of 336.83 g/mol. Its IUPAC name is N-[(Z)-1-[[1-chloro-3-methylimino-3-[(5-methyl-1H-pyrazol-3-yl)amino]prop-1-enyl]amino]prop-1-enyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(Z)-1-[[1-chloro-3-methylimino-3-[(5-methyl-1H-pyrazol-3-yl)amino]prop-1-enyl]amino]prop-1-enyl]cyclopropanecarboxamide
PubChem CID163773907
Molecular FormulaC15H21ClN6O
Molecular Weight336.83 g/mol
Exact Mass336.15
IUPAC NameN-[(Z)-1-[[1-chloro-3-methylimino-3-[(5-methyl-1H-pyrazol-3-yl)amino]prop-1-enyl]amino]prop-1-enyl]cyclopropanecarboxamide
SMILESC/C=C(/NC(=O)C1CC1)NC(Cl)=C/C(=N\C)Nc1cc(C)[nH]n1
InChIInChI=1S/C15H21ClN6O/c1-4-12(20-15(23)10-5-6-10)18-11(16)8-13(17-3)19-14-7-9(2)21-22-14/h4,7-8,10,18H,5-6H2,1-3H3,(H,20,23)(H2,17,19,21,22)/b11-8?,12-4+
InChIKeyCBRYFRPCTRGUIE-IGLHGXLNSA-N
XLogP2.22
TPSA94.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.83
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[[1-chloro-3-methylimino-3-[(5-methyl-1H-pyrazol-3-yl)amino]prop-1-enyl]amino]prop-1-enyl]cyclopropanecarboxamide?
The IUPAC name of N-[(Z)-1-[[1-chloro-3-methylimino-3-[(5-methyl-1H-pyrazol-3-yl)amino]prop-1-enyl]amino]prop-1-enyl]cyclopropanecarboxamide (CID 163773907) is N-[(Z)-1-[[1-chloro-3-methylimino-3-[(5-methyl-1H-pyrazol-3-yl)amino]prop-1-enyl]amino]prop-1-enyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(Z)-1-[[1-chloro-3-methylimino-3-[(5-methyl-1H-pyrazol-3-yl)amino]prop-1-enyl]amino]prop-1-enyl]cyclopropanecarboxamide?
The canonical SMILES for N-[(Z)-1-[[1-chloro-3-methylimino-3-[(5-methyl-1H-pyrazol-3-yl)amino]prop-1-enyl]amino]prop-1-enyl]cyclopropanecarboxamide is C/C=C(/NC(=O)C1CC1)NC(Cl)=C/C(=N\C)Nc1cc(C)[nH]n1.
What is the InChIKey of N-[(Z)-1-[[1-chloro-3-methylimino-3-[(5-methyl-1H-pyrazol-3-yl)amino]prop-1-enyl]amino]prop-1-enyl]cyclopropanecarboxamide?
The InChIKey is CBRYFRPCTRGUIE-IGLHGXLNSA-N. The full InChI is InChI=1S/C15H21ClN6O/c1-4-12(20-15(23)10-5-6-10)18-11(16)8-13(17-3)19-14-7-9(2)21-22-14/h4,7-8,10,18H,5-6H2,1-3H3,(H,20,23)(H2,17,19,21,22)/b11-8?,12-4+.
What are the key properties of N-[(Z)-1-[[1-chloro-3-methylimino-3-[(5-methyl-1H-pyrazol-3-yl)amino]prop-1-enyl]amino]prop-1-enyl]cyclopropanecarboxamide?
N-[(Z)-1-[[1-chloro-3-methylimino-3-[(5-methyl-1H-pyrazol-3-yl)amino]prop-1-enyl]amino]prop-1-enyl]cyclopropanecarboxamide has a molecular weight of 336.83 g/mol, XLogP of 2.22, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[[1-chloro-3-methylimino-3-[(5-methyl-1H-pyrazol-3-yl)amino]prop-1-enyl]amino]prop-1-enyl]cyclopropanecarboxamide is sourced from PubChem (CID 163773907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).