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

C16H21ClFN3 — CID 102861828

IUPACN-[[1-[(3-chloro-2-fluorophenyl)methyl]-5-methylpyrazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCc1c(CNCC(C)C)cnn1Cc1cccc(Cl)c1F
InChIInChI=1S/C16H21ClFN3/c1-11(2)7-19-8-14-9-20-21(12(14)3)10-13-5-4-6-15(17)16(13)18/h4-6,9,11,19H,7-8,10H2,1-3H3
InChIKeySHDKBLNTADWPTJ-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.78
Rot. Bonds6

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

N-[[1-[(3-chloro-2-fluorophenyl)methyl]-5-methylpyrazol-4-yl]methyl]-2-methylpropan-1-amine (PubChem CID 102861828) has the molecular formula C16H21ClFN3 and a molecular weight of 309.82 g/mol. Its IUPAC name is N-[[1-[(3-chloro-2-fluorophenyl)methyl]-5-methylpyrazol-4-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[1-[(3-chloro-2-fluorophenyl)methyl]-5-methylpyrazol-4-yl]methyl]-2-methylpropan-1-amine
PubChem CID102861828
Molecular FormulaC16H21ClFN3
Molecular Weight309.82 g/mol
Exact Mass309.14
IUPAC NameN-[[1-[(3-chloro-2-fluorophenyl)methyl]-5-methylpyrazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCc1c(CNCC(C)C)cnn1Cc1cccc(Cl)c1F
InChIInChI=1S/C16H21ClFN3/c1-11(2)7-19-8-14-9-20-21(12(14)3)10-13-5-4-6-15(17)16(13)18/h4-6,9,11,19H,7-8,10H2,1-3H3
InChIKeySHDKBLNTADWPTJ-UHFFFAOYSA-N
XLogP3.78
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-[(3-chloro-2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylpropan-1-amine
CID 102856743
N-[(3-chloro-2-fluorophenyl)methyl]-2-cyclopropylpropan-1-amine
CID 115695890
3-[(3-chloro-2-fluorophenyl)methylamino]-2-methylpropan-1-ol
CID 115695888
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methylpropan-1-amine;hydrochloride
CID 126964678
N-[[1-(2-ethylbutyl)-5-methylpyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 82925221
4-(3-chloro-2-fluorophenyl)-N-(2-methylpropyl)butan-1-amine
CID 114489002
N-[(3-chloro-2-fluorophenyl)methyl]-2-ethoxypropan-1-amine
CID 115696018
1-[(3-chloro-2-fluorophenyl)methyl]-5-methyltriazol-4-amine
CID 102864092
N-[[3-(3-chloro-2-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107451294
1-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-4-yl]ethanamine
CID 63278624
N-[(3-chloro-2-fluorophenyl)methyl]prop-2-yn-1-amine
CID 115695732
N-[[1-[(4-chloro-3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]methyl]propan-2-amine
CID 107888009

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-chloro-2-fluorophenyl)methyl]-5-methylpyrazol-4-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[1-[(3-chloro-2-fluorophenyl)methyl]-5-methylpyrazol-4-yl]methyl]-2-methylpropan-1-amine (CID 102861828) is N-[[1-[(3-chloro-2-fluorophenyl)methyl]-5-methylpyrazol-4-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[1-[(3-chloro-2-fluorophenyl)methyl]-5-methylpyrazol-4-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[1-[(3-chloro-2-fluorophenyl)methyl]-5-methylpyrazol-4-yl]methyl]-2-methylpropan-1-amine is Cc1c(CNCC(C)C)cnn1Cc1cccc(Cl)c1F.
What is the InChIKey of N-[[1-[(3-chloro-2-fluorophenyl)methyl]-5-methylpyrazol-4-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is SHDKBLNTADWPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN3/c1-11(2)7-19-8-14-9-20-21(12(14)3)10-13-5-4-6-15(17)16(13)18/h4-6,9,11,19H,7-8,10H2,1-3H3.
What are the key properties of N-[[1-[(3-chloro-2-fluorophenyl)methyl]-5-methylpyrazol-4-yl]methyl]-2-methylpropan-1-amine?
N-[[1-[(3-chloro-2-fluorophenyl)methyl]-5-methylpyrazol-4-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 309.82 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-chloro-2-fluorophenyl)methyl]-5-methylpyrazol-4-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 102861828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).