4-chloro-2-N-[(1-ethylpyrazol-4-yl)methyl]-2-N-methylbenzene-1,2-diamine

C13H17ClN4 — CID 107466249

IUPAC4-chloro-2-N-[(1-ethylpyrazol-4-yl)methyl]-2-N-methylbenzene-1,2-diamine
SMILESCCn1cc(CN(C)c2cc(Cl)ccc2N)cn1
InChIInChI=1S/C13H17ClN4/c1-3-18-9-10(7-16-18)8-17(2)13-6-11(14)4-5-12(13)15/h4-7,9H,3,8,15H2,1-2H3
InChIKeyWCQRCNMQGXWRCP-UHFFFAOYSA-N
MW264.76 g/mol
LogP2.78
Rot. Bonds4

About 4-chloro-2-N-[(1-ethylpyrazol-4-yl)methyl]-2-N-methylbenzene-1,2-diamine

4-chloro-2-N-[(1-ethylpyrazol-4-yl)methyl]-2-N-methylbenzene-1,2-diamine (PubChem CID 107466249) has the molecular formula C13H17ClN4 and a molecular weight of 264.76 g/mol. Its IUPAC name is 4-chloro-2-N-[(1-ethylpyrazol-4-yl)methyl]-2-N-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-2-N-[(1-ethylpyrazol-4-yl)methyl]-2-N-methylbenzene-1,2-diamine
PubChem CID107466249
Molecular FormulaC13H17ClN4
Molecular Weight264.76 g/mol
Exact Mass264.11
IUPAC Name4-chloro-2-N-[(1-ethylpyrazol-4-yl)methyl]-2-N-methylbenzene-1,2-diamine
SMILESCCn1cc(CN(C)c2cc(Cl)ccc2N)cn1
InChIInChI=1S/C13H17ClN4/c1-3-18-9-10(7-16-18)8-17(2)13-6-11(14)4-5-12(13)15/h4-7,9H,3,8,15H2,1-2H3
InChIKeyWCQRCNMQGXWRCP-UHFFFAOYSA-N
XLogP2.78
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[(1-ethylpyrazol-4-yl)methylsulfonyl]aniline
CID 81176090
4-chloro-2-N-methyl-2-N-(pyrimidin-2-ylmethyl)benzene-1,2-diamine
CID 107466001
4-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]aniline
CID 62127965
1-(3-chloro-5-fluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylmethanamine
CID 77079167
4-amino-N-methyl-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzenesulfonamide
CID 82898113
4-chloro-2-N-[(3-methoxyphenyl)methyl]-2-N-methylbenzene-1,2-diamine
CID 115468715
4-chloro-2-N-[(2,6-difluorophenyl)methyl]-2-N-methylbenzene-1,2-diamine
CID 107466040
4-chloro-2-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-2-N-methylbenzene-1,2-diamine
CID 107466224
3-[(2-amino-5-chloro-N-methylanilino)methyl]benzonitrile
CID 115468933
4-chloro-2-(chloromethyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 114846489
4-chloro-2-N-[2-(dimethylamino)ethyl]-2-N-methylbenzene-1,2-diamine
CID 115468988
4-chloro-2-N-methyl-2-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,2-diamine
CID 113315624

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-N-[(1-ethylpyrazol-4-yl)methyl]-2-N-methylbenzene-1,2-diamine?
The IUPAC name of 4-chloro-2-N-[(1-ethylpyrazol-4-yl)methyl]-2-N-methylbenzene-1,2-diamine (CID 107466249) is 4-chloro-2-N-[(1-ethylpyrazol-4-yl)methyl]-2-N-methylbenzene-1,2-diamine.
What is the SMILES notation for 4-chloro-2-N-[(1-ethylpyrazol-4-yl)methyl]-2-N-methylbenzene-1,2-diamine?
The canonical SMILES for 4-chloro-2-N-[(1-ethylpyrazol-4-yl)methyl]-2-N-methylbenzene-1,2-diamine is CCn1cc(CN(C)c2cc(Cl)ccc2N)cn1.
What is the InChIKey of 4-chloro-2-N-[(1-ethylpyrazol-4-yl)methyl]-2-N-methylbenzene-1,2-diamine?
The InChIKey is WCQRCNMQGXWRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4/c1-3-18-9-10(7-16-18)8-17(2)13-6-11(14)4-5-12(13)15/h4-7,9H,3,8,15H2,1-2H3.
What are the key properties of 4-chloro-2-N-[(1-ethylpyrazol-4-yl)methyl]-2-N-methylbenzene-1,2-diamine?
4-chloro-2-N-[(1-ethylpyrazol-4-yl)methyl]-2-N-methylbenzene-1,2-diamine has a molecular weight of 264.76 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-N-[(1-ethylpyrazol-4-yl)methyl]-2-N-methylbenzene-1,2-diamine is sourced from PubChem (CID 107466249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).