5-[(2-chloro-4-methoxy-N-methylanilino)methyl]-1H-pyrazol-3-amine

C12H15ClN4O — CID 117038673

IUPAC5-[(2-chloro-4-methoxy-N-methylanilino)methyl]-1H-pyrazol-3-amine
SMILESCOc1ccc(N(C)Cc2cc(N)n[nH]2)c(Cl)c1
InChIInChI=1S/C12H15ClN4O/c1-17(7-8-5-12(14)16-15-8)11-4-3-9(18-2)6-10(11)13/h3-6H,7H2,1-2H3,(H3,14,15,16)
InChIKeyQBSSPLNMXJSIQB-UHFFFAOYSA-N
MW266.73 g/mol
LogP2.29
Rot. Bonds4

About 5-[(2-chloro-4-methoxy-N-methylanilino)methyl]-1H-pyrazol-3-amine

5-[(2-chloro-4-methoxy-N-methylanilino)methyl]-1H-pyrazol-3-amine (PubChem CID 117038673) has the molecular formula C12H15ClN4O and a molecular weight of 266.73 g/mol. Its IUPAC name is 5-[(2-chloro-4-methoxy-N-methylanilino)methyl]-1H-pyrazol-3-amine.

Molecular Properties

Compound Name5-[(2-chloro-4-methoxy-N-methylanilino)methyl]-1H-pyrazol-3-amine
PubChem CID117038673
Molecular FormulaC12H15ClN4O
Molecular Weight266.73 g/mol
Exact Mass266.09
IUPAC Name5-[(2-chloro-4-methoxy-N-methylanilino)methyl]-1H-pyrazol-3-amine
SMILESCOc1ccc(N(C)Cc2cc(N)n[nH]2)c(Cl)c1
InChIInChI=1S/C12H15ClN4O/c1-17(7-8-5-12(14)16-15-8)11-4-3-9(18-2)6-10(11)13/h3-6H,7H2,1-2H3,(H3,14,15,16)
InChIKeyQBSSPLNMXJSIQB-UHFFFAOYSA-N
XLogP2.29
TPSA67.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-ethyl-4-methoxy-N-methylaniline
CID 115259322
2-chloro-4-methoxy-N-(methoxymethyl)-N-methylaniline
CID 115258388
5-[(N-methyl-4-propan-2-yloxyanilino)methyl]-1H-pyrazol-3-amine
CID 117038662
3-N-(2-chloro-4-methoxyphenyl)-3-N-methylpropane-1,2,3-triamine
CID 115119564
5-(2-chloro-5-methoxyphenyl)-1H-pyrazol-3-amine
CID 117321002
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-7-methoxy-N-methylquinolin-4-amine
CID 166363359
4-amino-1-(2-chloro-4-methoxy-N-methylanilino)butan-2-ol
CID 117039121
5-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-1H-pyrazol-3-amine
CID 117038750
5-[[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]-1H-pyrazol-3-amine
CID 117038706
2-N-(2-chloro-4-methoxyphenyl)-2-N,2-dimethylpropane-1,2-diamine
CID 115131795
5-[(4-chloro-3-methylphenoxy)methyl]-1H-pyrazol-3-amine
CID 82083976
5-[[methyl(propan-2-yl)amino]methyl]-1H-pyrazol-3-amine
CID 117038615

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-methoxy-N-methylanilino)methyl]-1H-pyrazol-3-amine?
The IUPAC name of 5-[(2-chloro-4-methoxy-N-methylanilino)methyl]-1H-pyrazol-3-amine (CID 117038673) is 5-[(2-chloro-4-methoxy-N-methylanilino)methyl]-1H-pyrazol-3-amine.
What is the SMILES notation for 5-[(2-chloro-4-methoxy-N-methylanilino)methyl]-1H-pyrazol-3-amine?
The canonical SMILES for 5-[(2-chloro-4-methoxy-N-methylanilino)methyl]-1H-pyrazol-3-amine is COc1ccc(N(C)Cc2cc(N)n[nH]2)c(Cl)c1.
What is the InChIKey of 5-[(2-chloro-4-methoxy-N-methylanilino)methyl]-1H-pyrazol-3-amine?
The InChIKey is QBSSPLNMXJSIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O/c1-17(7-8-5-12(14)16-15-8)11-4-3-9(18-2)6-10(11)13/h3-6H,7H2,1-2H3,(H3,14,15,16).
What are the key properties of 5-[(2-chloro-4-methoxy-N-methylanilino)methyl]-1H-pyrazol-3-amine?
5-[(2-chloro-4-methoxy-N-methylanilino)methyl]-1H-pyrazol-3-amine has a molecular weight of 266.73 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-methoxy-N-methylanilino)methyl]-1H-pyrazol-3-amine is sourced from PubChem (CID 117038673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).