N-[[1-[(5-chloro-2-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-methylpropan-2-amine

C16H21ClFN3 — CID 103050335

IUPACN-[[1-[(5-chloro-2-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-methylpropan-2-amine
SMILESCc1nn(Cc2cc(Cl)ccc2F)cc1CNC(C)(C)C
InChIInChI=1S/C16H21ClFN3/c1-11-13(8-19-16(2,3)4)10-21(20-11)9-12-7-14(17)5-6-15(12)18/h5-7,10,19H,8-9H2,1-4H3
InChIKeyCOQPXODIFNZUAI-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.92
Rot. Bonds4

About N-[[1-[(5-chloro-2-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-methylpropan-2-amine

N-[[1-[(5-chloro-2-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-methylpropan-2-amine (PubChem CID 103050335) has the molecular formula C16H21ClFN3 and a molecular weight of 309.82 g/mol. Its IUPAC name is N-[[1-[(5-chloro-2-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[1-[(5-chloro-2-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-methylpropan-2-amine
PubChem CID103050335
Molecular FormulaC16H21ClFN3
Molecular Weight309.82 g/mol
Exact Mass309.14
IUPAC NameN-[[1-[(5-chloro-2-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-methylpropan-2-amine
SMILESCc1nn(Cc2cc(Cl)ccc2F)cc1CNC(C)(C)C
InChIInChI=1S/C16H21ClFN3/c1-11-13(8-19-16(2,3)4)10-21(20-11)9-12-7-14(17)5-6-15(12)18/h5-7,10,19H,8-9H2,1-4H3
InChIKeyCOQPXODIFNZUAI-UHFFFAOYSA-N
XLogP3.92
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-[(5-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-2-amine
CID 103050378
N-[[1-[(5-chloro-2-fluorophenyl)methyl]-5-methylpyrazol-4-yl]methyl]-2-methylpropan-2-amine
CID 103050327
N-[(5-chloro-2-fluorophenyl)methyl]-2-methylpropan-2-amine
CID 60984555
N-[[1-[(5-bromo-2-pyridinyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-methylpropan-2-amine
CID 104811695
N-[[3-[(4-chloro-3-methylpyrazol-1-yl)methyl]-4-fluorophenyl]methyl]propan-2-amine
CID 107456603
N-[[1-[(3-chloro-4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methyl]cyclopropanamine
CID 103041569
N-[(5-chloro-2-fluorophenyl)methyl]-2-(1,3-thiazol-2-yl)propan-2-amine
CID 103845068
N-[[4-fluoro-3-[(4-iodopyrazol-1-yl)methyl]phenyl]methyl]-2-methylpropan-2-amine
CID 107456580
N-[[5-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 114854409
1-[(5-chloro-2-fluorophenyl)methyl]-4-iodo-3,5-dimethylpyrazole
CID 103051638
N-[[3-[(4-chloro-2-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]-2-methylpropan-2-amine
CID 114859912
N-[[1-[(2,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66193808

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(5-chloro-2-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[1-[(5-chloro-2-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-methylpropan-2-amine (CID 103050335) is N-[[1-[(5-chloro-2-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[1-[(5-chloro-2-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[1-[(5-chloro-2-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-methylpropan-2-amine is Cc1nn(Cc2cc(Cl)ccc2F)cc1CNC(C)(C)C.
What is the InChIKey of N-[[1-[(5-chloro-2-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is COQPXODIFNZUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN3/c1-11-13(8-19-16(2,3)4)10-21(20-11)9-12-7-14(17)5-6-15(12)18/h5-7,10,19H,8-9H2,1-4H3.
What are the key properties of N-[[1-[(5-chloro-2-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-methylpropan-2-amine?
N-[[1-[(5-chloro-2-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 309.82 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(5-chloro-2-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 103050335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).