N-[(1R)-1-(6-chloro-3-pyridinyl)ethyl]-4-(pyrazol-1-ylmethyl)aniline

C17H17ClN4 — CID 97306808

IUPACN-[(1R)-1-(6-chloro-3-pyridinyl)ethyl]-4-(pyrazol-1-ylmethyl)aniline
SMILESC[C@@H](Nc1ccc(Cn2cccn2)cc1)c1ccc(Cl)nc1
InChIInChI=1S/C17H17ClN4/c1-13(15-5-8-17(18)19-11-15)21-16-6-3-14(4-7-16)12-22-10-2-9-20-22/h2-11,13,21H,12H2,1H3/t13-/m1/s1
InChIKeyUBVVQNVTOPIUFP-CYBMUJFWSA-N
MW312.80 g/mol
LogP4.15
Rot. Bonds5

About N-[(1R)-1-(6-chloro-3-pyridinyl)ethyl]-4-(pyrazol-1-ylmethyl)aniline

N-[(1R)-1-(6-chloro-3-pyridinyl)ethyl]-4-(pyrazol-1-ylmethyl)aniline (PubChem CID 97306808) has the molecular formula C17H17ClN4 and a molecular weight of 312.80 g/mol. Its IUPAC name is N-[(1R)-1-(6-chloro-3-pyridinyl)ethyl]-4-(pyrazol-1-ylmethyl)aniline.

Molecular Properties

Compound NameN-[(1R)-1-(6-chloro-3-pyridinyl)ethyl]-4-(pyrazol-1-ylmethyl)aniline
PubChem CID97306808
Molecular FormulaC17H17ClN4
Molecular Weight312.80 g/mol
Exact Mass312.11
IUPAC NameN-[(1R)-1-(6-chloro-3-pyridinyl)ethyl]-4-(pyrazol-1-ylmethyl)aniline
SMILESC[C@@H](Nc1ccc(Cn2cccn2)cc1)c1ccc(Cl)nc1
InChIInChI=1S/C17H17ClN4/c1-13(15-5-8-17(18)19-11-15)21-16-6-3-14(4-7-16)12-22-10-2-9-20-22/h2-11,13,21H,12H2,1H3/t13-/m1/s1
InChIKeyUBVVQNVTOPIUFP-CYBMUJFWSA-N
XLogP4.15
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-butan-2-yl-4-(pyrazol-1-ylmethyl)aniline
CID 54863485
N-(1-ethylsulfonylpropan-2-yl)-4-(pyrazol-1-ylmethyl)aniline
CID 104663721
2-[4-(pyrazol-1-ylmethyl)anilino]butanoic acid
CID 115353094
2-methyl-N-[4-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 47353024
1-[(4-ethylphenyl)methyl]pyrazole
CID 63811734
5-propan-2-yl-2-(pyrazol-1-ylmethyl)pyridine
CID 121288962
1-propan-2-yl-3-[4-(pyrazol-1-ylmethyl)phenyl]urea
CID 47442545
N-(3-methylcyclobutyl)-4-(pyrazol-1-ylmethyl)aniline
CID 104861739
6-chloro-N-[1-(2-methylpyrazol-3-yl)ethyl]pyridin-3-amine
CID 106758003
N-[1-(2-chloro-4-pyridinyl)ethyl]-4-propylaniline
CID 166201286
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(pyrazol-1-ylmethyl)aniline
CID 60937882
6-chloro-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[4,3-c]pyridine
CID 177306536

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(6-chloro-3-pyridinyl)ethyl]-4-(pyrazol-1-ylmethyl)aniline?
The IUPAC name of N-[(1R)-1-(6-chloro-3-pyridinyl)ethyl]-4-(pyrazol-1-ylmethyl)aniline (CID 97306808) is N-[(1R)-1-(6-chloro-3-pyridinyl)ethyl]-4-(pyrazol-1-ylmethyl)aniline.
What is the SMILES notation for N-[(1R)-1-(6-chloro-3-pyridinyl)ethyl]-4-(pyrazol-1-ylmethyl)aniline?
The canonical SMILES for N-[(1R)-1-(6-chloro-3-pyridinyl)ethyl]-4-(pyrazol-1-ylmethyl)aniline is C[C@@H](Nc1ccc(Cn2cccn2)cc1)c1ccc(Cl)nc1.
What is the InChIKey of N-[(1R)-1-(6-chloro-3-pyridinyl)ethyl]-4-(pyrazol-1-ylmethyl)aniline?
The InChIKey is UBVVQNVTOPIUFP-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H17ClN4/c1-13(15-5-8-17(18)19-11-15)21-16-6-3-14(4-7-16)12-22-10-2-9-20-22/h2-11,13,21H,12H2,1H3/t13-/m1/s1.
What are the key properties of N-[(1R)-1-(6-chloro-3-pyridinyl)ethyl]-4-(pyrazol-1-ylmethyl)aniline?
N-[(1R)-1-(6-chloro-3-pyridinyl)ethyl]-4-(pyrazol-1-ylmethyl)aniline has a molecular weight of 312.80 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(6-chloro-3-pyridinyl)ethyl]-4-(pyrazol-1-ylmethyl)aniline is sourced from PubChem (CID 97306808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).