N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methyl]ethanamine

C16H21ClFN3 — CID 105041814

IUPACN-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(C)cc1F)c1c(Cl)cnn1C(C)C
InChIInChI=1S/C16H21ClFN3/c1-5-19-15(12-7-6-11(4)8-14(12)18)16-13(17)9-20-21(16)10(2)3/h6-10,15,19H,5H2,1-4H3
InChIKeyKXOIAKGBLQZLCX-UHFFFAOYSA-N
MW309.82 g/mol
LogP4.26
Rot. Bonds5

About N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methyl]ethanamine

N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methyl]ethanamine (PubChem CID 105041814) has the molecular formula C16H21ClFN3 and a molecular weight of 309.82 g/mol. Its IUPAC name is N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methyl]ethanamine
PubChem CID105041814
Molecular FormulaC16H21ClFN3
Molecular Weight309.82 g/mol
Exact Mass309.14
IUPAC NameN-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(C)cc1F)c1c(Cl)cnn1C(C)C
InChIInChI=1S/C16H21ClFN3/c1-5-19-15(12-7-6-11(4)8-14(12)18)16-13(17)9-20-21(16)10(2)3/h6-10,15,19H,5H2,1-4H3
InChIKeyKXOIAKGBLQZLCX-UHFFFAOYSA-N
XLogP4.26
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(4-fluoro-2-methylphenyl)methyl]ethanamine
CID 114659073
N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,5-dichlorophenyl)methyl]ethanamine
CID 105041732
N-[(4-bromo-2-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methyl]ethanamine
CID 105041578
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-chloro-2-fluorophenyl)methyl]ethanamine
CID 114651120
N-[(4-chloro-1-ethylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methyl]propan-1-amine
CID 105040678
N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(4-methylthiophen-3-yl)methyl]ethanamine
CID 114658411
N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2-ethylphenyl)methyl]ethanamine
CID 105041822
N-[(4-chloro-1-ethylpyrazol-5-yl)-(2,4-difluorophenyl)methyl]ethanamine
CID 114650579
N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,6-dichlorophenyl)methyl]ethanamine
CID 105041624
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(2-fluoro-4-methoxyphenyl)-N-methylmethanamine
CID 114659101
N-[(4-bromo-2-fluorophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methyl]ethanamine
CID 114906523
1-(2-bromo-5-methylphenyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-N-methylmethanamine
CID 105041667

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methyl]ethanamine?
The IUPAC name of N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methyl]ethanamine (CID 105041814) is N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methyl]ethanamine?
The canonical SMILES for N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methyl]ethanamine is CCNC(c1ccc(C)cc1F)c1c(Cl)cnn1C(C)C.
What is the InChIKey of N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methyl]ethanamine?
The InChIKey is KXOIAKGBLQZLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN3/c1-5-19-15(12-7-6-11(4)8-14(12)18)16-13(17)9-20-21(16)10(2)3/h6-10,15,19H,5H2,1-4H3.
What are the key properties of N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methyl]ethanamine?
N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methyl]ethanamine has a molecular weight of 309.82 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methyl]ethanamine is sourced from PubChem (CID 105041814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).