N-[[5-chloro-2-(4-iodopyrazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine

C14H17ClIN3 — CID 114854706

IUPACN-[[5-chloro-2-(4-iodopyrazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cc(Cl)ccc1-n1cc(I)cn1
InChIInChI=1S/C14H17ClIN3/c1-14(2,3)17-7-10-6-11(15)4-5-13(10)19-9-12(16)8-18-19/h4-6,8-9,17H,7H2,1-3H3
InChIKeyNSDIGBIZRFJEMC-UHFFFAOYSA-N
MW389.67 g/mol
LogP4.02
Rot. Bonds3

About N-[[5-chloro-2-(4-iodopyrazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine

N-[[5-chloro-2-(4-iodopyrazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine (PubChem CID 114854706) has the molecular formula C14H17ClIN3 and a molecular weight of 389.67 g/mol. Its IUPAC name is N-[[5-chloro-2-(4-iodopyrazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[5-chloro-2-(4-iodopyrazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine
PubChem CID114854706
Molecular FormulaC14H17ClIN3
Molecular Weight389.67 g/mol
Exact Mass389.02
IUPAC NameN-[[5-chloro-2-(4-iodopyrazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cc(Cl)ccc1-n1cc(I)cn1
InChIInChI=1S/C14H17ClIN3/c1-14(2,3)17-7-10-6-11(15)4-5-13(10)19-9-12(16)8-18-19/h4-6,8-9,17H,7H2,1-3H3
InChIKeyNSDIGBIZRFJEMC-UHFFFAOYSA-N
XLogP4.02
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.67
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(4-iodopyrazol-1-yl)-3-pyridinyl]methyl]-2-methylpropan-2-amine
CID 81255204
1-[5-chloro-2-(4-chloropyrazol-1-yl)phenyl]-N-methylmethanamine
CID 114854301
N-[[5-chloro-2-(3-propan-2-ylpyrazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 114854597
N-[[5-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 114854409
N-[(5-chloro-2-fluorophenyl)methyl]-2-methylpropan-2-amine
CID 60984555
N-[[4-(4-bromopyrazol-1-yl)-3-chlorophenyl]methyl]-2-methylpropan-2-amine
CID 81149762
N-[[4-fluoro-3-[(4-iodopyrazol-1-yl)methyl]phenyl]methyl]-2-methylpropan-2-amine
CID 107456580
N-[[1-[(5-chloro-2-fluorophenyl)methyl]-5-methylpyrazol-4-yl]methyl]-2-methylpropan-2-amine
CID 103050327
N-[[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-chlorophenyl]methyl]-2-methylpropan-2-amine
CID 114852910
[1-[2-[(tert-butylamino)methyl]-4-chlorophenyl]piperidin-4-yl]methanol
CID 114847855
N-[[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 114854535
N-[[5-chloro-2-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 114851241

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(4-iodopyrazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[5-chloro-2-(4-iodopyrazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine (CID 114854706) is N-[[5-chloro-2-(4-iodopyrazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[5-chloro-2-(4-iodopyrazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[5-chloro-2-(4-iodopyrazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1cc(Cl)ccc1-n1cc(I)cn1.
What is the InChIKey of N-[[5-chloro-2-(4-iodopyrazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is NSDIGBIZRFJEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClIN3/c1-14(2,3)17-7-10-6-11(15)4-5-13(10)19-9-12(16)8-18-19/h4-6,8-9,17H,7H2,1-3H3.
What are the key properties of N-[[5-chloro-2-(4-iodopyrazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine?
N-[[5-chloro-2-(4-iodopyrazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 389.67 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(4-iodopyrazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 114854706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).