[[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-3-methoxyphenyl]methylideneamino]urea

C13H13ClN6O4 — CID 168533100

IUPAC[[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-3-methoxyphenyl]methylideneamino]urea
SMILESCOc1cc(C=NNC(N)=O)ccc1Cn1cc(Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C13H13ClN6O4/c1-24-11-4-8(5-16-17-13(15)21)2-3-9(11)6-19-7-10(14)12(18-19)20(22)23/h2-5,7H,6H2,1H3,(H3,15,17,21)
InChIKeyJRAAOJYZUTXOAS-UHFFFAOYSA-N
MW352.74 g/mol
LogP1.50
Rot. Bonds6

About [[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-3-methoxyphenyl]methylideneamino]urea

[[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-3-methoxyphenyl]methylideneamino]urea (PubChem CID 168533100) has the molecular formula C13H13ClN6O4 and a molecular weight of 352.74 g/mol. Its IUPAC name is [[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-3-methoxyphenyl]methylideneamino]urea.

Molecular Properties

Compound Name[[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-3-methoxyphenyl]methylideneamino]urea
PubChem CID168533100
Molecular FormulaC13H13ClN6O4
Molecular Weight352.74 g/mol
Exact Mass352.07
IUPAC Name[[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-3-methoxyphenyl]methylideneamino]urea
SMILESCOc1cc(C=NNC(N)=O)ccc1Cn1cc(Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C13H13ClN6O4/c1-24-11-4-8(5-16-17-13(15)21)2-3-9(11)6-19-7-10(14)12(18-19)20(22)23/h2-5,7H,6H2,1H3,(H3,15,17,21)
InChIKeyJRAAOJYZUTXOAS-UHFFFAOYSA-N
XLogP1.50
TPSA137.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.74
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]thiourea
CID 168534904
[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]urea
CID 168532467
5-[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-3-methoxyphenyl]-2H-triazole-4-carboxamide
CID 169403799
[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]urea
CID 71670048
[(Z)-(3,4-dimethoxyphenyl)methylideneamino]urea
CID 5354158
[[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]urea
CID 900207
[[3-[(2-chloro-4-fluorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]urea
CID 168532771
1-[(4-bromophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
CID 1272041
[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea
CID 6894192
[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]urea
CID 74852654
ethyl 2-amino-3-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]propanoate
CID 170885327
[[3-(diethylaminomethyl)-4-methoxyphenyl]methylideneamino]urea
CID 168532425

Frequently Asked Questions

What is the IUPAC name of [[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-3-methoxyphenyl]methylideneamino]urea?
The IUPAC name of [[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-3-methoxyphenyl]methylideneamino]urea (CID 168533100) is [[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-3-methoxyphenyl]methylideneamino]urea.
What is the SMILES notation for [[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-3-methoxyphenyl]methylideneamino]urea?
The canonical SMILES for [[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-3-methoxyphenyl]methylideneamino]urea is COc1cc(C=NNC(N)=O)ccc1Cn1cc(Cl)c([N+](=O)[O-])n1.
What is the InChIKey of [[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-3-methoxyphenyl]methylideneamino]urea?
The InChIKey is JRAAOJYZUTXOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN6O4/c1-24-11-4-8(5-16-17-13(15)21)2-3-9(11)6-19-7-10(14)12(18-19)20(22)23/h2-5,7H,6H2,1H3,(H3,15,17,21).
What are the key properties of [[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-3-methoxyphenyl]methylideneamino]urea?
[[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-3-methoxyphenyl]methylideneamino]urea has a molecular weight of 352.74 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-3-methoxyphenyl]methylideneamino]urea is sourced from PubChem (CID 168533100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).