1-[N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]anilino]butan-2-ol

C16H22ClN3O — CID 111462724

IUPAC1-[N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]anilino]butan-2-ol
SMILESCCC(O)CN(Cc1c(C)nn(C)c1Cl)c1ccccc1
InChIInChI=1S/C16H22ClN3O/c1-4-14(21)10-20(13-8-6-5-7-9-13)11-15-12(2)18-19(3)16(15)17/h5-9,14,21H,4,10-11H2,1-3H3
InChIKeyPFZQXWMEABNKMI-UHFFFAOYSA-N
MW307.82 g/mol
LogP3.16
Rot. Bonds6

About 1-[N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]anilino]butan-2-ol

1-[N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]anilino]butan-2-ol (PubChem CID 111462724) has the molecular formula C16H22ClN3O and a molecular weight of 307.82 g/mol. Its IUPAC name is 1-[N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]anilino]butan-2-ol.

Molecular Properties

Compound Name1-[N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]anilino]butan-2-ol
PubChem CID111462724
Molecular FormulaC16H22ClN3O
Molecular Weight307.82 g/mol
Exact Mass307.15
IUPAC Name1-[N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]anilino]butan-2-ol
SMILESCCC(O)CN(Cc1c(C)nn(C)c1Cl)c1ccccc1
InChIInChI=1S/C16H22ClN3O/c1-4-14(21)10-20(13-8-6-5-7-9-13)11-15-12(2)18-19(3)16(15)17/h5-9,14,21H,4,10-11H2,1-3H3
InChIKeyPFZQXWMEABNKMI-UHFFFAOYSA-N
XLogP3.16
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[N-[(2-chloro-3-pyridinyl)methyl]anilino]butan-2-ol
CID 110924047
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-methylamino]propan-2-ol
CID 62334987
1-[N-(1,2-oxazol-3-ylmethyl)anilino]butan-2-ol
CID 111448240
1-[N-[(1-cyclopropyltetrazol-5-yl)methyl]anilino]butan-2-ol
CID 110919036
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2-fluorophenyl)ethanol
CID 113470074
6-[[N-(2-hydroxybutyl)anilino]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 51108547
1-(N-butylanilino)butan-2-ol
CID 63102235
7-[[N-(2-hydroxybutyl)anilino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 51105615
1-[N-(imidazo[1,2-a]pyridin-2-ylmethyl)anilino]butan-2-ol
CID 110931014
(2S)-1-[N-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]anilino]butan-2-ol
CID 99630819
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)-N-methylmethanamine
CID 61413584
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-phenylpropan-2-amine
CID 113470210

Frequently Asked Questions

What is the IUPAC name of 1-[N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]anilino]butan-2-ol?
The IUPAC name of 1-[N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]anilino]butan-2-ol (CID 111462724) is 1-[N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]anilino]butan-2-ol.
What is the SMILES notation for 1-[N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]anilino]butan-2-ol?
The canonical SMILES for 1-[N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]anilino]butan-2-ol is CCC(O)CN(Cc1c(C)nn(C)c1Cl)c1ccccc1.
What is the InChIKey of 1-[N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]anilino]butan-2-ol?
The InChIKey is PFZQXWMEABNKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-4-14(21)10-20(13-8-6-5-7-9-13)11-15-12(2)18-19(3)16(15)17/h5-9,14,21H,4,10-11H2,1-3H3.
What are the key properties of 1-[N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]anilino]butan-2-ol?
1-[N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]anilino]butan-2-ol has a molecular weight of 307.82 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]anilino]butan-2-ol is sourced from PubChem (CID 111462724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).