(3-chloro-4-iodophenyl)-(2-propylpyrazol-3-yl)methanamine

C13H15ClIN3 — CID 103215295

IUPAC(3-chloro-4-iodophenyl)-(2-propylpyrazol-3-yl)methanamine
SMILESCCCn1nccc1C(N)c1ccc(I)c(Cl)c1
InChIInChI=1S/C13H15ClIN3/c1-2-7-18-12(5-6-17-18)13(16)9-3-4-11(15)10(14)8-9/h3-6,8,13H,2,7,16H2,1H3
InChIKeyXDNBHXWXMKLVHM-UHFFFAOYSA-N
MW375.64 g/mol
LogP3.60
Rot. Bonds4

About (3-chloro-4-iodophenyl)-(2-propylpyrazol-3-yl)methanamine

(3-chloro-4-iodophenyl)-(2-propylpyrazol-3-yl)methanamine (PubChem CID 103215295) has the molecular formula C13H15ClIN3 and a molecular weight of 375.64 g/mol. Its IUPAC name is (3-chloro-4-iodophenyl)-(2-propylpyrazol-3-yl)methanamine.

Molecular Properties

Compound Name(3-chloro-4-iodophenyl)-(2-propylpyrazol-3-yl)methanamine
PubChem CID103215295
Molecular FormulaC13H15ClIN3
Molecular Weight375.64 g/mol
Exact Mass375.00
IUPAC Name(3-chloro-4-iodophenyl)-(2-propylpyrazol-3-yl)methanamine
SMILESCCCn1nccc1C(N)c1ccc(I)c(Cl)c1
InChIInChI=1S/C13H15ClIN3/c1-2-7-18-12(5-6-17-18)13(16)9-3-4-11(15)10(14)8-9/h3-6,8,13H,2,7,16H2,1H3
InChIKeyXDNBHXWXMKLVHM-UHFFFAOYSA-N
XLogP3.60
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.64
LogP ≤ 53.60
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

(3,4-dimethylphenyl)-(2-propylpyrazol-3-yl)methanamine
CID 115857375
(3,4-difluorophenyl)-(2-propylpyrazol-3-yl)methanamine
CID 63977003
(6-bromonaphthalen-2-yl)-(2-propylpyrazol-3-yl)methanamine
CID 115857744
1,3-dihydro-2-benzofuran-5-yl-(2-propylpyrazol-3-yl)methanamine
CID 115857588
(4-tert-butylphenyl)-(2-propylpyrazol-3-yl)methanamine
CID 115857696
(4-chloro-3-fluorophenyl)-(2-ethylpyrazol-3-yl)methanamine
CID 107993240
(3-methoxyphenyl)-(2-propylpyrazol-3-yl)methanamine
CID 63974663
(2,5-dichlorothiophen-3-yl)-(2-propylpyrazol-3-yl)methanamine
CID 107968266
1-(3-chloro-4-iodophenyl)-1-(2-ethylpyrazol-3-yl)-N-methylmethanamine
CID 103215300
(2-chlorofuran-3-yl)-(2-propylpyrazol-3-yl)methanamine
CID 106692049
(2-chloro-4-fluorophenyl)-(2-propylpyrazol-3-yl)methanamine
CID 63977040
(4-bromo-2,6-difluorophenyl)-(2-propylpyrazol-3-yl)methanamine
CID 115857764

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-iodophenyl)-(2-propylpyrazol-3-yl)methanamine?
The IUPAC name of (3-chloro-4-iodophenyl)-(2-propylpyrazol-3-yl)methanamine (CID 103215295) is (3-chloro-4-iodophenyl)-(2-propylpyrazol-3-yl)methanamine.
What is the SMILES notation for (3-chloro-4-iodophenyl)-(2-propylpyrazol-3-yl)methanamine?
The canonical SMILES for (3-chloro-4-iodophenyl)-(2-propylpyrazol-3-yl)methanamine is CCCn1nccc1C(N)c1ccc(I)c(Cl)c1.
What is the InChIKey of (3-chloro-4-iodophenyl)-(2-propylpyrazol-3-yl)methanamine?
The InChIKey is XDNBHXWXMKLVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClIN3/c1-2-7-18-12(5-6-17-18)13(16)9-3-4-11(15)10(14)8-9/h3-6,8,13H,2,7,16H2,1H3.
What are the key properties of (3-chloro-4-iodophenyl)-(2-propylpyrazol-3-yl)methanamine?
(3-chloro-4-iodophenyl)-(2-propylpyrazol-3-yl)methanamine has a molecular weight of 375.64 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-iodophenyl)-(2-propylpyrazol-3-yl)methanamine is sourced from PubChem (CID 103215295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).