2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-iodoaniline

C12H13ClIN3 — CID 43733817

IUPAC2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-iodoaniline
SMILESCc1n[nH]c(C)c1CNc1ccc(I)cc1Cl
InChIInChI=1S/C12H13ClIN3/c1-7-10(8(2)17-16-7)6-15-12-4-3-9(14)5-11(12)13/h3-5,15H,6H2,1-2H3,(H,16,17)
InChIKeyZKQMGSSAMODPGZ-UHFFFAOYSA-N
MW361.61 g/mol
LogP3.90
Rot. Bonds3

About 2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-iodoaniline

2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-iodoaniline (PubChem CID 43733817) has the molecular formula C12H13ClIN3 and a molecular weight of 361.61 g/mol. Its IUPAC name is 2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-iodoaniline.

Molecular Properties

Compound Name2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-iodoaniline
PubChem CID43733817
Molecular FormulaC12H13ClIN3
Molecular Weight361.61 g/mol
Exact Mass360.98
IUPAC Name2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-iodoaniline
SMILESCc1n[nH]c(C)c1CNc1ccc(I)cc1Cl
InChIInChI=1S/C12H13ClIN3/c1-7-10(8(2)17-16-7)6-15-12-4-3-9(14)5-11(12)13/h3-5,15H,6H2,1-2H3,(H,16,17)
InChIKeyZKQMGSSAMODPGZ-UHFFFAOYSA-N
XLogP3.90
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.61
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4,5-trichloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline
CID 43644783
2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methylsulfonylaniline
CID 43682174
2-chloro-N-[(3,4-dimethylphenyl)methyl]-4-iodoaniline
CID 43788803
3-chloro-1-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-N,2-N-dimethylbenzene-1,2-diamine
CID 43739861
4-[(2-chloro-4-iodoanilino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 116686313
2-chloro-4-iodo-N-[(5-methyl-2-pyridinyl)methyl]aniline
CID 81312999
3-(aminomethyl)-N-(2-chloro-4-iodophenyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 106006895
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4-dimethylaniline
CID 43644839
2-chloro-N-(1H-imidazol-5-ylmethyl)-4-iodoaniline
CID 62761938
2-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-iodoaniline
CID 63445412
4-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-nitroaniline
CID 43719531
2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-iodoaniline
CID 43733612

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-iodoaniline?
The IUPAC name of 2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-iodoaniline (CID 43733817) is 2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-iodoaniline.
What is the SMILES notation for 2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-iodoaniline?
The canonical SMILES for 2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-iodoaniline is Cc1n[nH]c(C)c1CNc1ccc(I)cc1Cl.
What is the InChIKey of 2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-iodoaniline?
The InChIKey is ZKQMGSSAMODPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClIN3/c1-7-10(8(2)17-16-7)6-15-12-4-3-9(14)5-11(12)13/h3-5,15H,6H2,1-2H3,(H,16,17).
What are the key properties of 2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-iodoaniline?
2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-iodoaniline has a molecular weight of 361.61 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-iodoaniline is sourced from PubChem (CID 43733817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).