N-heptan-2-yl-3-(1H-pyrazol-5-yl)aniline

C16H23N3 — CID 43745296

IUPACN-heptan-2-yl-3-(1H-pyrazol-5-yl)aniline
SMILESCCCCCC(C)Nc1cccc(-c2ccn[nH]2)c1
InChIInChI=1S/C16H23N3/c1-3-4-5-7-13(2)18-15-9-6-8-14(12-15)16-10-11-17-19-16/h6,8-13,18H,3-5,7H2,1-2H3,(H,17,19)
InChIKeyHXTPCYRSRIYAIL-UHFFFAOYSA-N
MW257.38 g/mol
LogP4.46
Rot. Bonds7

About N-heptan-2-yl-3-(1H-pyrazol-5-yl)aniline

N-heptan-2-yl-3-(1H-pyrazol-5-yl)aniline (PubChem CID 43745296) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is N-heptan-2-yl-3-(1H-pyrazol-5-yl)aniline.

Molecular Properties

Compound NameN-heptan-2-yl-3-(1H-pyrazol-5-yl)aniline
PubChem CID43745296
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC NameN-heptan-2-yl-3-(1H-pyrazol-5-yl)aniline
SMILESCCCCCC(C)Nc1cccc(-c2ccn[nH]2)c1
InChIInChI=1S/C16H23N3/c1-3-4-5-7-13(2)18-15-9-6-8-14(12-15)16-10-11-17-19-16/h6,8-13,18H,3-5,7H2,1-2H3,(H,17,19)
InChIKeyHXTPCYRSRIYAIL-UHFFFAOYSA-N
XLogP4.46
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-nonan-2-yl-3-(1H-pyrazol-5-yl)aniline
CID 43745382
N-heptan-3-yl-3-(1H-pyrazol-5-yl)aniline
CID 63945913
N-[4-(furan-2-yl)butan-2-yl]-3-(1H-pyrazol-5-yl)aniline
CID 43745442
N-pentyl-3-(1H-pyrazol-5-yl)aniline
CID 43745298
N-heptan-2-yl-3-(1,3,4-oxadiazol-2-yl)aniline
CID 43206470
3-(heptan-2-ylamino)phenol
CID 43207062
N-octan-2-yl-3-pyrazol-1-ylaniline
CID 43739980
N-nonan-2-yl-3-pyrazol-1-ylaniline
CID 43739973
N-hexan-2-yl-3-(1,3-thiazol-2-yl)aniline
CID 54864648
3-(octan-2-ylamino)phenol
CID 43130083
N-tert-butyl-3-(1H-pyrazol-5-yl)aniline
CID 58709859
N-[1-(2-methylphenyl)ethyl]-3-(1H-pyrazol-5-yl)aniline
CID 43745402

Frequently Asked Questions

What is the IUPAC name of N-heptan-2-yl-3-(1H-pyrazol-5-yl)aniline?
The IUPAC name of N-heptan-2-yl-3-(1H-pyrazol-5-yl)aniline (CID 43745296) is N-heptan-2-yl-3-(1H-pyrazol-5-yl)aniline.
What is the SMILES notation for N-heptan-2-yl-3-(1H-pyrazol-5-yl)aniline?
The canonical SMILES for N-heptan-2-yl-3-(1H-pyrazol-5-yl)aniline is CCCCCC(C)Nc1cccc(-c2ccn[nH]2)c1.
What is the InChIKey of N-heptan-2-yl-3-(1H-pyrazol-5-yl)aniline?
The InChIKey is HXTPCYRSRIYAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-3-4-5-7-13(2)18-15-9-6-8-14(12-15)16-10-11-17-19-16/h6,8-13,18H,3-5,7H2,1-2H3,(H,17,19).
What are the key properties of N-heptan-2-yl-3-(1H-pyrazol-5-yl)aniline?
N-heptan-2-yl-3-(1H-pyrazol-5-yl)aniline has a molecular weight of 257.38 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptan-2-yl-3-(1H-pyrazol-5-yl)aniline is sourced from PubChem (CID 43745296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).