1-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2-fluorophenyl)ethane-1,2-diamine

C16H23FN4 — CID 83090827

IUPAC1-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2-fluorophenyl)ethane-1,2-diamine
SMILESCn1cc(C(CN)Nc2ccccc2F)c(C(C)(C)C)n1
InChIInChI=1S/C16H23FN4/c1-16(2,3)15-11(10-21(4)20-15)14(9-18)19-13-8-6-5-7-12(13)17/h5-8,10,14,19H,9,18H2,1-4H3
InChIKeyPDKNXPWQXJDNLO-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.97
Rot. Bonds4

About 1-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2-fluorophenyl)ethane-1,2-diamine

1-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2-fluorophenyl)ethane-1,2-diamine (PubChem CID 83090827) has the molecular formula C16H23FN4 and a molecular weight of 290.39 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2-fluorophenyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2-fluorophenyl)ethane-1,2-diamine
PubChem CID83090827
Molecular FormulaC16H23FN4
Molecular Weight290.39 g/mol
Exact Mass290.19
IUPAC Name1-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2-fluorophenyl)ethane-1,2-diamine
SMILESCn1cc(C(CN)Nc2ccccc2F)c(C(C)(C)C)n1
InChIInChI=1S/C16H23FN4/c1-16(2,3)15-11(10-21(4)20-15)14(9-18)19-13-8-6-5-7-12(13)17/h5-8,10,14,19H,9,18H2,1-4H3
InChIKeyPDKNXPWQXJDNLO-UHFFFAOYSA-N
XLogP2.97
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-bromophenyl)-1-(3-tert-butyl-1-methylpyrazol-4-yl)ethane-1,2-diamine
CID 83090822
2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-methylanilino)ethanol
CID 83092233
N-(2-fluorophenyl)-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine
CID 65379188
(3-tert-butyl-1-methylpyrazol-4-yl)-(2-fluorophenyl)methanol
CID 83090575
N-(2-chlorophenyl)-1-(3-ethyl-1-methylpyrazol-4-yl)ethane-1,2-diamine
CID 112669529
1-(2,5-difluorophenyl)-N-(2-fluorophenyl)ethane-1,2-diamine
CID 65377111
1-(1-ethylpyrazol-4-yl)-N-(2-fluorophenyl)ethane-1,2-diamine
CID 103569661
[2-[[2-amino-1-(3-tert-butyl-1-methylpyrazol-4-yl)ethyl]amino]cyclopentyl]methanol
CID 106359996
1-(2,4-dimethoxyphenyl)-N-(2-fluorophenyl)ethane-1,2-diamine
CID 65377102
N-(2-fluorophenyl)-1-(4-propan-2-ylphenyl)ethane-1,2-diamine
CID 65378148
1-(2,3-dichlorophenyl)-N-(2-fluorophenyl)ethane-1,2-diamine
CID 65378776
2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-methylanilino)acetonitrile
CID 83091019

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2-fluorophenyl)ethane-1,2-diamine?
The IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2-fluorophenyl)ethane-1,2-diamine (CID 83090827) is 1-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2-fluorophenyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2-fluorophenyl)ethane-1,2-diamine?
The canonical SMILES for 1-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2-fluorophenyl)ethane-1,2-diamine is Cn1cc(C(CN)Nc2ccccc2F)c(C(C)(C)C)n1.
What is the InChIKey of 1-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2-fluorophenyl)ethane-1,2-diamine?
The InChIKey is PDKNXPWQXJDNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN4/c1-16(2,3)15-11(10-21(4)20-15)14(9-18)19-13-8-6-5-7-12(13)17/h5-8,10,14,19H,9,18H2,1-4H3.
What are the key properties of 1-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2-fluorophenyl)ethane-1,2-diamine?
1-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2-fluorophenyl)ethane-1,2-diamine has a molecular weight of 290.39 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2-fluorophenyl)ethane-1,2-diamine is sourced from PubChem (CID 83090827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).