(3-tert-butyl-1H-pyrazol-5-yl)-[[3-(4-fluoro-5-methyl-1H-pyrazol-3-yl)-3-methylbutyl]-methylamino]methanol

C18H30FN5O — CID 130194016

IUPAC(3-tert-butyl-1H-pyrazol-5-yl)-[[3-(4-fluoro-5-methyl-1H-pyrazol-3-yl)-3-methylbutyl]-methylamino]methanol
SMILESCc1[nH]nc(C(C)(C)CCN(C)C(O)c2cc(C(C)(C)C)n[nH]2)c1F
InChIInChI=1S/C18H30FN5O/c1-11-14(19)15(23-20-11)18(5,6)8-9-24(7)16(25)12-10-13(22-21-12)17(2,3)4/h10,16,25H,8-9H2,1-7H3,(H,20,23)(H,21,22)
InChIKeyZZFXLZGPKCNFTF-UHFFFAOYSA-N
MW351.47 g/mol
LogP3.17
Rot. Bonds6

About (3-tert-butyl-1H-pyrazol-5-yl)-[[3-(4-fluoro-5-methyl-1H-pyrazol-3-yl)-3-methylbutyl]-methylamino]methanol

(3-tert-butyl-1H-pyrazol-5-yl)-[[3-(4-fluoro-5-methyl-1H-pyrazol-3-yl)-3-methylbutyl]-methylamino]methanol (PubChem CID 130194016) has the molecular formula C18H30FN5O and a molecular weight of 351.47 g/mol. Its IUPAC name is (3-tert-butyl-1H-pyrazol-5-yl)-[[3-(4-fluoro-5-methyl-1H-pyrazol-3-yl)-3-methylbutyl]-methylamino]methanol.

Molecular Properties

Compound Name(3-tert-butyl-1H-pyrazol-5-yl)-[[3-(4-fluoro-5-methyl-1H-pyrazol-3-yl)-3-methylbutyl]-methylamino]methanol
PubChem CID130194016
Molecular FormulaC18H30FN5O
Molecular Weight351.47 g/mol
Exact Mass351.24
IUPAC Name(3-tert-butyl-1H-pyrazol-5-yl)-[[3-(4-fluoro-5-methyl-1H-pyrazol-3-yl)-3-methylbutyl]-methylamino]methanol
SMILESCc1[nH]nc(C(C)(C)CCN(C)C(O)c2cc(C(C)(C)C)n[nH]2)c1F
InChIInChI=1S/C18H30FN5O/c1-11-14(19)15(23-20-11)18(5,6)8-9-24(7)16(25)12-10-13(22-21-12)17(2,3)4/h10,16,25H,8-9H2,1-7H3,(H,20,23)(H,21,22)
InChIKeyZZFXLZGPKCNFTF-UHFFFAOYSA-N
XLogP3.17
TPSA80.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-1H-pyrazol-5-yl)-[[3-(4-fluoro-5-methyl-1H-pyrazol-3-yl)-3-methylbutyl]-methylamino]methanol?
The IUPAC name of (3-tert-butyl-1H-pyrazol-5-yl)-[[3-(4-fluoro-5-methyl-1H-pyrazol-3-yl)-3-methylbutyl]-methylamino]methanol (CID 130194016) is (3-tert-butyl-1H-pyrazol-5-yl)-[[3-(4-fluoro-5-methyl-1H-pyrazol-3-yl)-3-methylbutyl]-methylamino]methanol.
What is the SMILES notation for (3-tert-butyl-1H-pyrazol-5-yl)-[[3-(4-fluoro-5-methyl-1H-pyrazol-3-yl)-3-methylbutyl]-methylamino]methanol?
The canonical SMILES for (3-tert-butyl-1H-pyrazol-5-yl)-[[3-(4-fluoro-5-methyl-1H-pyrazol-3-yl)-3-methylbutyl]-methylamino]methanol is Cc1[nH]nc(C(C)(C)CCN(C)C(O)c2cc(C(C)(C)C)n[nH]2)c1F.
What is the InChIKey of (3-tert-butyl-1H-pyrazol-5-yl)-[[3-(4-fluoro-5-methyl-1H-pyrazol-3-yl)-3-methylbutyl]-methylamino]methanol?
The InChIKey is ZZFXLZGPKCNFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30FN5O/c1-11-14(19)15(23-20-11)18(5,6)8-9-24(7)16(25)12-10-13(22-21-12)17(2,3)4/h10,16,25H,8-9H2,1-7H3,(H,20,23)(H,21,22).
What are the key properties of (3-tert-butyl-1H-pyrazol-5-yl)-[[3-(4-fluoro-5-methyl-1H-pyrazol-3-yl)-3-methylbutyl]-methylamino]methanol?
(3-tert-butyl-1H-pyrazol-5-yl)-[[3-(4-fluoro-5-methyl-1H-pyrazol-3-yl)-3-methylbutyl]-methylamino]methanol has a molecular weight of 351.47 g/mol, XLogP of 3.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-1H-pyrazol-5-yl)-[[3-(4-fluoro-5-methyl-1H-pyrazol-3-yl)-3-methylbutyl]-methylamino]methanol is sourced from PubChem (CID 130194016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).