N'-[5-[(3-chlorophenyl)methyl]-1-methylpyrazol-4-yl]ethane-1,2-diamine

C13H17ClN4 — CID 117210313

IUPACN'-[5-[(3-chlorophenyl)methyl]-1-methylpyrazol-4-yl]ethane-1,2-diamine
SMILESCn1ncc(NCCN)c1Cc1cccc(Cl)c1
InChIInChI=1S/C13H17ClN4/c1-18-13(12(9-17-18)16-6-5-15)8-10-3-2-4-11(14)7-10/h2-4,7,9,16H,5-6,8,15H2,1H3
InChIKeyLAMCRZRVXBXADL-UHFFFAOYSA-N
MW264.76 g/mol
LogP2.03
Rot. Bonds5

About N'-[5-[(3-chlorophenyl)methyl]-1-methylpyrazol-4-yl]ethane-1,2-diamine

N'-[5-[(3-chlorophenyl)methyl]-1-methylpyrazol-4-yl]ethane-1,2-diamine (PubChem CID 117210313) has the molecular formula C13H17ClN4 and a molecular weight of 264.76 g/mol. Its IUPAC name is N'-[5-[(3-chlorophenyl)methyl]-1-methylpyrazol-4-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[5-[(3-chlorophenyl)methyl]-1-methylpyrazol-4-yl]ethane-1,2-diamine
PubChem CID117210313
Molecular FormulaC13H17ClN4
Molecular Weight264.76 g/mol
Exact Mass264.11
IUPAC NameN'-[5-[(3-chlorophenyl)methyl]-1-methylpyrazol-4-yl]ethane-1,2-diamine
SMILESCn1ncc(NCCN)c1Cc1cccc(Cl)c1
InChIInChI=1S/C13H17ClN4/c1-18-13(12(9-17-18)16-6-5-15)8-10-3-2-4-11(14)7-10/h2-4,7,9,16H,5-6,8,15H2,1H3
InChIKeyLAMCRZRVXBXADL-UHFFFAOYSA-N
XLogP2.03
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N'-[1-methyl-5-[(3-methylphenyl)methyl]pyrazol-4-yl]ethane-1,2-diamine
CID 117210311
N'-[5-[(3-methoxyphenyl)methyl]-1-methylpyrazol-4-yl]ethane-1,2-diamine
CID 117210316
N'-[1-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propane-1,3-diamine
CID 117210317
N'-[5-[(2-bromophenyl)methyl]-1-methylpyrazol-4-yl]ethane-1,2-diamine
CID 117210339
N-[(3-chlorophenyl)methyl]-1,5-dimethylpyrazol-4-amine
CID 115899747
4-[(3-chlorophenyl)methyl]-1-methylpyrazol-5-amine
CID 82024385
3-[4-(2-aminoethylamino)-1-methylpyrazol-5-yl]phenol
CID 117210212
N'-[1-(3-chlorophenyl)-5-phenylpyrazol-4-yl]ethane-1,2-diamine
CID 117210691
[3-[(3-chlorophenyl)methyl]-1-methylpyrazol-5-yl]methanamine
CID 115092957
N'-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]ethane-1,2-diamine
CID 117210259
2-[4-(2-aminoethylamino)-1-methylpyrazol-5-yl]phenol
CID 136934476
N'-(3-chlorophenyl)ethane-1,2-diamine
CID 11008376

Frequently Asked Questions

What is the IUPAC name of N'-[5-[(3-chlorophenyl)methyl]-1-methylpyrazol-4-yl]ethane-1,2-diamine?
The IUPAC name of N'-[5-[(3-chlorophenyl)methyl]-1-methylpyrazol-4-yl]ethane-1,2-diamine (CID 117210313) is N'-[5-[(3-chlorophenyl)methyl]-1-methylpyrazol-4-yl]ethane-1,2-diamine.
What is the SMILES notation for N'-[5-[(3-chlorophenyl)methyl]-1-methylpyrazol-4-yl]ethane-1,2-diamine?
The canonical SMILES for N'-[5-[(3-chlorophenyl)methyl]-1-methylpyrazol-4-yl]ethane-1,2-diamine is Cn1ncc(NCCN)c1Cc1cccc(Cl)c1.
What is the InChIKey of N'-[5-[(3-chlorophenyl)methyl]-1-methylpyrazol-4-yl]ethane-1,2-diamine?
The InChIKey is LAMCRZRVXBXADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4/c1-18-13(12(9-17-18)16-6-5-15)8-10-3-2-4-11(14)7-10/h2-4,7,9,16H,5-6,8,15H2,1H3.
What are the key properties of N'-[5-[(3-chlorophenyl)methyl]-1-methylpyrazol-4-yl]ethane-1,2-diamine?
N'-[5-[(3-chlorophenyl)methyl]-1-methylpyrazol-4-yl]ethane-1,2-diamine has a molecular weight of 264.76 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-[(3-chlorophenyl)methyl]-1-methylpyrazol-4-yl]ethane-1,2-diamine is sourced from PubChem (CID 117210313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).