N-[(1-cyclopentylpyrazol-3-yl)methyl]-3-iodoaniline

C15H18IN3 — CID 64800257

IUPACN-[(1-cyclopentylpyrazol-3-yl)methyl]-3-iodoaniline
SMILESIc1cccc(NCc2ccn(C3CCCC3)n2)c1
InChIInChI=1S/C15H18IN3/c16-12-4-3-5-13(10-12)17-11-14-8-9-19(18-14)15-6-1-2-7-15/h3-5,8-10,15,17H,1-2,6-7,11H2
InChIKeyCJCNPVQRXVEKBX-UHFFFAOYSA-N
MW367.23 g/mol
LogP4.21
Rot. Bonds4

About N-[(1-cyclopentylpyrazol-3-yl)methyl]-3-iodoaniline

N-[(1-cyclopentylpyrazol-3-yl)methyl]-3-iodoaniline (PubChem CID 64800257) has the molecular formula C15H18IN3 and a molecular weight of 367.23 g/mol. Its IUPAC name is N-[(1-cyclopentylpyrazol-3-yl)methyl]-3-iodoaniline.

Molecular Properties

Compound NameN-[(1-cyclopentylpyrazol-3-yl)methyl]-3-iodoaniline
PubChem CID64800257
Molecular FormulaC15H18IN3
Molecular Weight367.23 g/mol
Exact Mass367.05
IUPAC NameN-[(1-cyclopentylpyrazol-3-yl)methyl]-3-iodoaniline
SMILESIc1cccc(NCc2ccn(C3CCCC3)n2)c1
InChIInChI=1S/C15H18IN3/c16-12-4-3-5-13(10-12)17-11-14-8-9-19(18-14)15-6-1-2-7-15/h3-5,8-10,15,17H,1-2,6-7,11H2
InChIKeyCJCNPVQRXVEKBX-UHFFFAOYSA-N
XLogP4.21
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.23
LogP ≤ 54.21
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-[(1-cyclopentylpyrazol-3-yl)methyl]-3-ethoxyaniline
CID 64799720
N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-methylaniline
CID 19626027
4-bromo-N-[(1-cyclohexylpyrazol-3-yl)methyl]-3-fluoroaniline
CID 65438089
N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-iodo-2-nitroaniline
CID 133386107
N-[(1-cyclopentylpyrazol-3-yl)methyl]-1,3-benzothiazol-6-amine
CID 103773135
2,4,6-tribromo-N-[(1-cyclopentylpyrazol-3-yl)methyl]aniline
CID 64800838
N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-ethoxyaniline
CID 19626044
3-chloro-N-[(1-cyclopentylpyrazol-3-yl)methyl]-2-methylaniline
CID 64801006
2,4-dibromo-N-[(1-cyclohexylpyrazol-3-yl)methyl]aniline
CID 64801058
N-[(1-cyclopentylpyrazol-3-yl)methyl]-2-methylbutan-2-amine
CID 64801383
N-[(1-cyclopentylpyrazol-3-yl)methyl]-3-phenyl-1,2,4-thiadiazol-5-amine
CID 133386177
N-[(1-cyclopentylpyrazol-3-yl)methyl]-3-methylquinoxalin-2-amine
CID 133386163

Frequently Asked Questions

What is the IUPAC name of N-[(1-cyclopentylpyrazol-3-yl)methyl]-3-iodoaniline?
The IUPAC name of N-[(1-cyclopentylpyrazol-3-yl)methyl]-3-iodoaniline (CID 64800257) is N-[(1-cyclopentylpyrazol-3-yl)methyl]-3-iodoaniline.
What is the SMILES notation for N-[(1-cyclopentylpyrazol-3-yl)methyl]-3-iodoaniline?
The canonical SMILES for N-[(1-cyclopentylpyrazol-3-yl)methyl]-3-iodoaniline is Ic1cccc(NCc2ccn(C3CCCC3)n2)c1.
What is the InChIKey of N-[(1-cyclopentylpyrazol-3-yl)methyl]-3-iodoaniline?
The InChIKey is CJCNPVQRXVEKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18IN3/c16-12-4-3-5-13(10-12)17-11-14-8-9-19(18-14)15-6-1-2-7-15/h3-5,8-10,15,17H,1-2,6-7,11H2.
What are the key properties of N-[(1-cyclopentylpyrazol-3-yl)methyl]-3-iodoaniline?
N-[(1-cyclopentylpyrazol-3-yl)methyl]-3-iodoaniline has a molecular weight of 367.23 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-cyclopentylpyrazol-3-yl)methyl]-3-iodoaniline is sourced from PubChem (CID 64800257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).