N-[(3-tert-butyl-5-propyl-1H-pyrazol-4-yl)methyl]-3-chloroaniline

C17H24ClN3 — CID 145116674

IUPACN-[(3-tert-butyl-5-propyl-1H-pyrazol-4-yl)methyl]-3-chloroaniline
SMILESCCCc1[nH]nc(C(C)(C)C)c1CNc1cccc(Cl)c1
InChIInChI=1S/C17H24ClN3/c1-5-7-15-14(16(21-20-15)17(2,3)4)11-19-13-9-6-8-12(18)10-13/h6,8-10,19H,5,7,11H2,1-4H3,(H,20,21)
InChIKeyMDBXRUKXFIJAHR-UHFFFAOYSA-N
MW305.85 g/mol
LogP4.93
Rot. Bonds5

About N-[(3-tert-butyl-5-propyl-1H-pyrazol-4-yl)methyl]-3-chloroaniline

N-[(3-tert-butyl-5-propyl-1H-pyrazol-4-yl)methyl]-3-chloroaniline (PubChem CID 145116674) has the molecular formula C17H24ClN3 and a molecular weight of 305.85 g/mol. Its IUPAC name is N-[(3-tert-butyl-5-propyl-1H-pyrazol-4-yl)methyl]-3-chloroaniline.

Molecular Properties

Compound NameN-[(3-tert-butyl-5-propyl-1H-pyrazol-4-yl)methyl]-3-chloroaniline
PubChem CID145116674
Molecular FormulaC17H24ClN3
Molecular Weight305.85 g/mol
Exact Mass305.17
IUPAC NameN-[(3-tert-butyl-5-propyl-1H-pyrazol-4-yl)methyl]-3-chloroaniline
SMILESCCCc1[nH]nc(C(C)(C)C)c1CNc1cccc(Cl)c1
InChIInChI=1S/C17H24ClN3/c1-5-7-15-14(16(21-20-15)17(2,3)4)11-19-13-9-6-8-12(18)10-13/h6,8-10,19H,5,7,11H2,1-4H3,(H,20,21)
InChIKeyMDBXRUKXFIJAHR-UHFFFAOYSA-N
XLogP4.93
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.85
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]aniline
CID 61277734
2-[(3-chloroanilino)methyl]-N-methyl-1H-imidazo[4,5-b]pyridin-5-amine
CID 79821467
3-chloro-N-[(2,3,6-trichlorophenyl)methyl]aniline
CID 43762080
1-(3-chlorophenyl)-3-(5-propyl-1H-pyrazol-3-yl)urea
CID 104620440
3-chloro-N-[(1-propylpyrazol-4-yl)methyl]aniline
CID 103818064
3-chloro-N-[(4-propoxyphenyl)methyl]aniline
CID 29296989
2-[(3-chloroanilino)methyl]-1H-imidazo[4,5-b]pyridin-5-amine
CID 79821541
3-chloro-N-[(3-propoxyphenyl)methyl]aniline
CID 39375106
3-chloro-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]aniline
CID 82538574
N,N'-bis(3-chlorophenyl)ethane-1,2-diamine
CID 14274750
3-chloro-N-[(4-iodophenyl)methyl]aniline
CID 65477156
N-[3-(3-chlorophenyl)-5-propyl-1H-pyrazol-4-yl]-3,3-dimethylbutanamide
CID 42686085

Frequently Asked Questions

What is the IUPAC name of N-[(3-tert-butyl-5-propyl-1H-pyrazol-4-yl)methyl]-3-chloroaniline?
The IUPAC name of N-[(3-tert-butyl-5-propyl-1H-pyrazol-4-yl)methyl]-3-chloroaniline (CID 145116674) is N-[(3-tert-butyl-5-propyl-1H-pyrazol-4-yl)methyl]-3-chloroaniline.
What is the SMILES notation for N-[(3-tert-butyl-5-propyl-1H-pyrazol-4-yl)methyl]-3-chloroaniline?
The canonical SMILES for N-[(3-tert-butyl-5-propyl-1H-pyrazol-4-yl)methyl]-3-chloroaniline is CCCc1[nH]nc(C(C)(C)C)c1CNc1cccc(Cl)c1.
What is the InChIKey of N-[(3-tert-butyl-5-propyl-1H-pyrazol-4-yl)methyl]-3-chloroaniline?
The InChIKey is MDBXRUKXFIJAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3/c1-5-7-15-14(16(21-20-15)17(2,3)4)11-19-13-9-6-8-12(18)10-13/h6,8-10,19H,5,7,11H2,1-4H3,(H,20,21).
What are the key properties of N-[(3-tert-butyl-5-propyl-1H-pyrazol-4-yl)methyl]-3-chloroaniline?
N-[(3-tert-butyl-5-propyl-1H-pyrazol-4-yl)methyl]-3-chloroaniline has a molecular weight of 305.85 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-tert-butyl-5-propyl-1H-pyrazol-4-yl)methyl]-3-chloroaniline is sourced from PubChem (CID 145116674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).