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

C16H21ClFN3 — CID 103050327

IUPACN-[[1-[(5-chloro-2-fluorophenyl)methyl]-5-methylpyrazol-4-yl]methyl]-2-methylpropan-2-amine
SMILESCc1c(CNC(C)(C)C)cnn1Cc1cc(Cl)ccc1F
InChIInChI=1S/C16H21ClFN3/c1-11-13(8-19-16(2,3)4)9-20-21(11)10-12-7-14(17)5-6-15(12)18/h5-7,9,19H,8,10H2,1-4H3
InChIKeyVKUBGNPEPBMODP-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.92
Rot. Bonds4

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

N-[[1-[(5-chloro-2-fluorophenyl)methyl]-5-methylpyrazol-4-yl]methyl]-2-methylpropan-2-amine (PubChem CID 103050327) 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]-5-methylpyrazol-4-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[1-[(5-chloro-2-fluorophenyl)methyl]-5-methylpyrazol-4-yl]methyl]-2-methylpropan-2-amine
PubChem CID103050327
Molecular FormulaC16H21ClFN3
Molecular Weight309.82 g/mol
Exact Mass309.14
IUPAC NameN-[[1-[(5-chloro-2-fluorophenyl)methyl]-5-methylpyrazol-4-yl]methyl]-2-methylpropan-2-amine
SMILESCc1c(CNC(C)(C)C)cnn1Cc1cc(Cl)ccc1F
InChIInChI=1S/C16H21ClFN3/c1-11-13(8-19-16(2,3)4)9-20-21(11)10-12-7-14(17)5-6-15(12)18/h5-7,9,19H,8,10H2,1-4H3
InChIKeyVKUBGNPEPBMODP-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-[(3,5-difluorophenyl)methyl]-5-methylpyrazol-4-yl]methyl]-2-methylpropan-2-amine
CID 105409527
N-[(5-chloro-2-fluorophenyl)methyl]-2-methylpropan-2-amine
CID 60984555
N-[[1-[(5-chloro-2-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-methylpropan-2-amine
CID 103050335
N-[[1-(4-chloro-3-fluorophenyl)-5-methylpyrazol-4-yl]methyl]-2-methylpropan-2-amine
CID 79149914
N-[[1-[(5-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-2-amine
CID 103050378
N-[[3-[(4-chloro-2-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]-2-methylpropan-2-amine
CID 114859912
4-bromo-1-[(5-chloro-2-fluorophenyl)methyl]pyrazol-5-amine
CID 114842775
N-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66440670
N-[[1-[(3-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-4-yl]methyl]cyclopropanamine
CID 103041561
N-[(5-chloro-2-fluorophenyl)methyl]-2-(1,3-thiazol-2-yl)propan-2-amine
CID 103845068
N-[[3-[(5-bromo-2-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]-2-methylpropan-2-amine
CID 65172284
2-methyl-N-[[5-methyl-1-(4-methylpentyl)pyrazol-4-yl]methyl]propan-2-amine
CID 83169712

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(5-chloro-2-fluorophenyl)methyl]-5-methylpyrazol-4-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[1-[(5-chloro-2-fluorophenyl)methyl]-5-methylpyrazol-4-yl]methyl]-2-methylpropan-2-amine (CID 103050327) is N-[[1-[(5-chloro-2-fluorophenyl)methyl]-5-methylpyrazol-4-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[1-[(5-chloro-2-fluorophenyl)methyl]-5-methylpyrazol-4-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[1-[(5-chloro-2-fluorophenyl)methyl]-5-methylpyrazol-4-yl]methyl]-2-methylpropan-2-amine is Cc1c(CNC(C)(C)C)cnn1Cc1cc(Cl)ccc1F.
What is the InChIKey of N-[[1-[(5-chloro-2-fluorophenyl)methyl]-5-methylpyrazol-4-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is VKUBGNPEPBMODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN3/c1-11-13(8-19-16(2,3)4)9-20-21(11)10-12-7-14(17)5-6-15(12)18/h5-7,9,19H,8,10H2,1-4H3.
What are the key properties of N-[[1-[(5-chloro-2-fluorophenyl)methyl]-5-methylpyrazol-4-yl]methyl]-2-methylpropan-2-amine?
N-[[1-[(5-chloro-2-fluorophenyl)methyl]-5-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]-5-methylpyrazol-4-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 103050327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).