4-(chloromethyl)-N-ethyl-1,3-dimethyl-N-(3-methylphenyl)pyrazol-5-amine

C15H20ClN3 — CID 61077307

IUPAC4-(chloromethyl)-N-ethyl-1,3-dimethyl-N-(3-methylphenyl)pyrazol-5-amine
SMILESCCN(c1cccc(C)c1)c1c(CCl)c(C)nn1C
InChIInChI=1S/C15H20ClN3/c1-5-19(13-8-6-7-11(2)9-13)15-14(10-16)12(3)17-18(15)4/h6-9H,5,10H2,1-4H3
InChIKeyBIJLUSMNLLQZMN-UHFFFAOYSA-N
MW277.80 g/mol
LogP3.93
Rot. Bonds4

About 4-(chloromethyl)-N-ethyl-1,3-dimethyl-N-(3-methylphenyl)pyrazol-5-amine

4-(chloromethyl)-N-ethyl-1,3-dimethyl-N-(3-methylphenyl)pyrazol-5-amine (PubChem CID 61077307) has the molecular formula C15H20ClN3 and a molecular weight of 277.80 g/mol. Its IUPAC name is 4-(chloromethyl)-N-ethyl-1,3-dimethyl-N-(3-methylphenyl)pyrazol-5-amine.

Molecular Properties

Compound Name4-(chloromethyl)-N-ethyl-1,3-dimethyl-N-(3-methylphenyl)pyrazol-5-amine
PubChem CID61077307
Molecular FormulaC15H20ClN3
Molecular Weight277.80 g/mol
Exact Mass277.13
IUPAC Name4-(chloromethyl)-N-ethyl-1,3-dimethyl-N-(3-methylphenyl)pyrazol-5-amine
SMILESCCN(c1cccc(C)c1)c1c(CCl)c(C)nn1C
InChIInChI=1S/C15H20ClN3/c1-5-19(13-8-6-7-11(2)9-13)15-14(10-16)12(3)17-18(15)4/h6-9H,5,10H2,1-4H3
InChIKeyBIJLUSMNLLQZMN-UHFFFAOYSA-N
XLogP3.93
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.80
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-(chloromethyl)-N-ethyl-N-(3-methylphenyl)pyridin-2-amine
CID 61257426
N-ethyl-1,3-dimethyl-N-phenyl-4-[(propan-2-ylamino)methyl]pyrazol-5-amine
CID 43281054
4-(chloromethyl)-N-ethyl-1,3-dimethyl-N-(thiophen-2-ylmethyl)pyrazol-5-amine
CID 61437184
4-chloro-2-(chloromethyl)-N-ethyl-N-(3-methylphenyl)aniline
CID 114846438
4-(chloromethyl)-N-ethyl-1,3-dimethyl-N-(pyridin-4-ylmethyl)pyrazol-5-amine
CID 61449270
3,5,6-trichloro-N-ethyl-N-(3-methylphenyl)pyridin-2-amine
CID 102750483
N-[(2-bromophenyl)methyl]-4-(chloromethyl)-N,1,3-trimethylpyrazol-5-amine
CID 61416100
ethane;N-ethyl-2-methyl-N-(3-methylphenyl)aniline
CID 142266780
3-(aminomethyl)-N-ethyl-2,6-dimethyl-N-(3-methylphenyl)pyridin-4-amine
CID 81050456
4-N-ethyl-4-N-(3-methylphenyl)pyridine-2,4-diamine
CID 113367563
2-N-ethyl-2-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 116796498
3-(chloromethyl)-5-(3-methylphenyl)-4-propyl-1,2,4-triazole
CID 115398319

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-ethyl-1,3-dimethyl-N-(3-methylphenyl)pyrazol-5-amine?
The IUPAC name of 4-(chloromethyl)-N-ethyl-1,3-dimethyl-N-(3-methylphenyl)pyrazol-5-amine (CID 61077307) is 4-(chloromethyl)-N-ethyl-1,3-dimethyl-N-(3-methylphenyl)pyrazol-5-amine.
What is the SMILES notation for 4-(chloromethyl)-N-ethyl-1,3-dimethyl-N-(3-methylphenyl)pyrazol-5-amine?
The canonical SMILES for 4-(chloromethyl)-N-ethyl-1,3-dimethyl-N-(3-methylphenyl)pyrazol-5-amine is CCN(c1cccc(C)c1)c1c(CCl)c(C)nn1C.
What is the InChIKey of 4-(chloromethyl)-N-ethyl-1,3-dimethyl-N-(3-methylphenyl)pyrazol-5-amine?
The InChIKey is BIJLUSMNLLQZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3/c1-5-19(13-8-6-7-11(2)9-13)15-14(10-16)12(3)17-18(15)4/h6-9H,5,10H2,1-4H3.
What are the key properties of 4-(chloromethyl)-N-ethyl-1,3-dimethyl-N-(3-methylphenyl)pyrazol-5-amine?
4-(chloromethyl)-N-ethyl-1,3-dimethyl-N-(3-methylphenyl)pyrazol-5-amine has a molecular weight of 277.80 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-ethyl-1,3-dimethyl-N-(3-methylphenyl)pyrazol-5-amine is sourced from PubChem (CID 61077307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).