N-[[5-(4-chloropyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine

C12H18ClN5 — CID 54909875

IUPACN-[[5-(4-chloropyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine
SMILESCc1nn(C)c(-n2cc(Cl)cn2)c1CNC(C)C
InChIInChI=1S/C12H18ClN5/c1-8(2)14-6-11-9(3)16-17(4)12(11)18-7-10(13)5-15-18/h5,7-8,14H,6H2,1-4H3
InChIKeyTVTBHCMJPYIPAQ-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.07
Rot. Bonds4

About N-[[5-(4-chloropyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine

N-[[5-(4-chloropyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine (PubChem CID 54909875) has the molecular formula C12H18ClN5 and a molecular weight of 267.76 g/mol. Its IUPAC name is N-[[5-(4-chloropyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-(4-chloropyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine
PubChem CID54909875
Molecular FormulaC12H18ClN5
Molecular Weight267.76 g/mol
Exact Mass267.13
IUPAC NameN-[[5-(4-chloropyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine
SMILESCc1nn(C)c(-n2cc(Cl)cn2)c1CNC(C)C
InChIInChI=1S/C12H18ClN5/c1-8(2)14-6-11-9(3)16-17(4)12(11)18-7-10(13)5-15-18/h5,7-8,14H,6H2,1-4H3
InChIKeyTVTBHCMJPYIPAQ-UHFFFAOYSA-N
XLogP2.07
TPSA47.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chloropyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[5-(4-chloropyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine (CID 54909875) is N-[[5-(4-chloropyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-(4-chloropyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-(4-chloropyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine is Cc1nn(C)c(-n2cc(Cl)cn2)c1CNC(C)C.
What is the InChIKey of N-[[5-(4-chloropyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine?
The InChIKey is TVTBHCMJPYIPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN5/c1-8(2)14-6-11-9(3)16-17(4)12(11)18-7-10(13)5-15-18/h5,7-8,14H,6H2,1-4H3.
What are the key properties of N-[[5-(4-chloropyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine?
N-[[5-(4-chloropyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine has a molecular weight of 267.76 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-chloropyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 54909875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).