4-(chloromethyl)-N,1,3-trimethyl-N-[(1-methylimidazol-2-yl)methyl]pyrazol-5-amine

C12H18ClN5 — CID 63013984

IUPAC4-(chloromethyl)-N,1,3-trimethyl-N-[(1-methylimidazol-2-yl)methyl]pyrazol-5-amine
SMILESCc1nn(C)c(N(C)Cc2nccn2C)c1CCl
InChIInChI=1S/C12H18ClN5/c1-9-10(7-13)12(18(4)15-9)17(3)8-11-14-5-6-16(11)2/h5-6H,7-8H2,1-4H3
InChIKeyJACKIWHDHSKTBI-UHFFFAOYSA-N
MW267.76 g/mol
LogP1.84
Rot. Bonds4

About 4-(chloromethyl)-N,1,3-trimethyl-N-[(1-methylimidazol-2-yl)methyl]pyrazol-5-amine

4-(chloromethyl)-N,1,3-trimethyl-N-[(1-methylimidazol-2-yl)methyl]pyrazol-5-amine (PubChem CID 63013984) has the molecular formula C12H18ClN5 and a molecular weight of 267.76 g/mol. Its IUPAC name is 4-(chloromethyl)-N,1,3-trimethyl-N-[(1-methylimidazol-2-yl)methyl]pyrazol-5-amine.

Molecular Properties

Compound Name4-(chloromethyl)-N,1,3-trimethyl-N-[(1-methylimidazol-2-yl)methyl]pyrazol-5-amine
PubChem CID63013984
Molecular FormulaC12H18ClN5
Molecular Weight267.76 g/mol
Exact Mass267.13
IUPAC Name4-(chloromethyl)-N,1,3-trimethyl-N-[(1-methylimidazol-2-yl)methyl]pyrazol-5-amine
SMILESCc1nn(C)c(N(C)Cc2nccn2C)c1CCl
InChIInChI=1S/C12H18ClN5/c1-9-10(7-13)12(18(4)15-9)17(3)8-11-14-5-6-16(11)2/h5-6H,7-8H2,1-4H3
InChIKeyJACKIWHDHSKTBI-UHFFFAOYSA-N
XLogP1.84
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-N,1,3-trimethyl-N-(1,3-thiazol-4-ylmethyl)pyrazol-5-amine
CID 55011827
4-(chloromethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 63013979
N-[(2-bromophenyl)methyl]-4-(chloromethyl)-N,1,3-trimethylpyrazol-5-amine
CID 61416100
5-N,1-dimethyl-5-N-[(1-methylimidazol-2-yl)methyl]-3-propan-2-ylpyrazole-4,5-diamine
CID 66012525
3-[[[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-methylamino]methyl]benzonitrile
CID 62980819
4-(chloromethyl)-N-ethyl-1,3-dimethyl-N-(pyridin-4-ylmethyl)pyrazol-5-amine
CID 61449270
2-(chloromethyl)-6-fluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 114067825
3-chloro-5-(chloromethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]pyridin-2-amine
CID 63025583
6-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]hexan-1-amine
CID 63026955
6-chloro-5-ethyl-N,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]pyrimidin-4-amine
CID 133431995
1-methyl-3-[(1-methylimidazol-2-yl)methyl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
CID 119067480
4-(chloromethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]isoquinolin-1-amine
CID 106769175

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N,1,3-trimethyl-N-[(1-methylimidazol-2-yl)methyl]pyrazol-5-amine?
The IUPAC name of 4-(chloromethyl)-N,1,3-trimethyl-N-[(1-methylimidazol-2-yl)methyl]pyrazol-5-amine (CID 63013984) is 4-(chloromethyl)-N,1,3-trimethyl-N-[(1-methylimidazol-2-yl)methyl]pyrazol-5-amine.
What is the SMILES notation for 4-(chloromethyl)-N,1,3-trimethyl-N-[(1-methylimidazol-2-yl)methyl]pyrazol-5-amine?
The canonical SMILES for 4-(chloromethyl)-N,1,3-trimethyl-N-[(1-methylimidazol-2-yl)methyl]pyrazol-5-amine is Cc1nn(C)c(N(C)Cc2nccn2C)c1CCl.
What is the InChIKey of 4-(chloromethyl)-N,1,3-trimethyl-N-[(1-methylimidazol-2-yl)methyl]pyrazol-5-amine?
The InChIKey is JACKIWHDHSKTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN5/c1-9-10(7-13)12(18(4)15-9)17(3)8-11-14-5-6-16(11)2/h5-6H,7-8H2,1-4H3.
What are the key properties of 4-(chloromethyl)-N,1,3-trimethyl-N-[(1-methylimidazol-2-yl)methyl]pyrazol-5-amine?
4-(chloromethyl)-N,1,3-trimethyl-N-[(1-methylimidazol-2-yl)methyl]pyrazol-5-amine has a molecular weight of 267.76 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N,1,3-trimethyl-N-[(1-methylimidazol-2-yl)methyl]pyrazol-5-amine is sourced from PubChem (CID 63013984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).