2-chloro-6-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline

C15H20ClN3 — CID 66252468

IUPAC2-chloro-6-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline
SMILESCc1cccc(Cl)c1NCc1cn(C)nc1C(C)C
InChIInChI=1S/C15H20ClN3/c1-10(2)14-12(9-19(4)18-14)8-17-15-11(3)6-5-7-13(15)16/h5-7,9-10,17H,8H2,1-4H3
InChIKeyXEHCVKWAMGYURB-UHFFFAOYSA-N
MW277.80 g/mol
LogP4.12
Rot. Bonds4

About 2-chloro-6-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline

2-chloro-6-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline (PubChem CID 66252468) has the molecular formula C15H20ClN3 and a molecular weight of 277.80 g/mol. Its IUPAC name is 2-chloro-6-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name2-chloro-6-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline
PubChem CID66252468
Molecular FormulaC15H20ClN3
Molecular Weight277.80 g/mol
Exact Mass277.13
IUPAC Name2-chloro-6-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline
SMILESCc1cccc(Cl)c1NCc1cn(C)nc1C(C)C
InChIInChI=1S/C15H20ClN3/c1-10(2)14-12(9-19(4)18-14)8-17-15-11(3)6-5-7-13(15)16/h5-7,9-10,17H,8H2,1-4H3
InChIKeyXEHCVKWAMGYURB-UHFFFAOYSA-N
XLogP4.12
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.80
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 2-chloro-6-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline (CID 66252468) is 2-chloro-6-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 2-chloro-6-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 2-chloro-6-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline is Cc1cccc(Cl)c1NCc1cn(C)nc1C(C)C.
What is the InChIKey of 2-chloro-6-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline?
The InChIKey is XEHCVKWAMGYURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3/c1-10(2)14-12(9-19(4)18-14)8-17-15-11(3)6-5-7-13(15)16/h5-7,9-10,17H,8H2,1-4H3.
What are the key properties of 2-chloro-6-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline?
2-chloro-6-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline has a molecular weight of 277.80 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 66252468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).