3-tert-butyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propan-2-ylurea

C25H39FN6O — CID 42876686

IUPAC3-tert-butyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propan-2-ylurea
SMILESCCN1CCN(c2c(CN(C(=O)NC(C)(C)C)C(C)C)c(C)nn2-c2cccc(F)c2)CC1
InChIInChI=1S/C25H39FN6O/c1-8-29-12-14-30(15-13-29)23-22(17-31(18(2)3)24(33)27-25(5,6)7)19(4)28-32(23)21-11-9-10-20(26)16-21/h9-11,16,18H,8,12-15,17H2,1-7H3,(H,27,33)
InChIKeyLSWKLNGMOLTHBJ-UHFFFAOYSA-N
MW458.63 g/mol
LogP4.18
Rot. Bonds6

About 3-tert-butyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propan-2-ylurea

3-tert-butyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propan-2-ylurea (PubChem CID 42876686) has the molecular formula C25H39FN6O and a molecular weight of 458.63 g/mol. Its IUPAC name is 3-tert-butyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propan-2-ylurea.

Molecular Properties

Compound Name3-tert-butyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propan-2-ylurea
PubChem CID42876686
Molecular FormulaC25H39FN6O
Molecular Weight458.63 g/mol
Exact Mass458.32
IUPAC Name3-tert-butyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propan-2-ylurea
SMILESCCN1CCN(c2c(CN(C(=O)NC(C)(C)C)C(C)C)c(C)nn2-c2cccc(F)c2)CC1
InChIInChI=1S/C25H39FN6O/c1-8-29-12-14-30(15-13-29)23-22(17-31(18(2)3)24(33)27-25(5,6)7)19(4)28-32(23)21-11-9-10-20(26)16-21/h9-11,16,18H,8,12-15,17H2,1-7H3,(H,27,33)
InChIKeyLSWKLNGMOLTHBJ-UHFFFAOYSA-N
XLogP4.18
TPSA56.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.63
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propan-2-ylurea?
The IUPAC name of 3-tert-butyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propan-2-ylurea (CID 42876686) is 3-tert-butyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propan-2-ylurea.
What is the SMILES notation for 3-tert-butyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propan-2-ylurea?
The canonical SMILES for 3-tert-butyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propan-2-ylurea is CCN1CCN(c2c(CN(C(=O)NC(C)(C)C)C(C)C)c(C)nn2-c2cccc(F)c2)CC1.
What is the InChIKey of 3-tert-butyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propan-2-ylurea?
The InChIKey is LSWKLNGMOLTHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39FN6O/c1-8-29-12-14-30(15-13-29)23-22(17-31(18(2)3)24(33)27-25(5,6)7)19(4)28-32(23)21-11-9-10-20(26)16-21/h9-11,16,18H,8,12-15,17H2,1-7H3,(H,27,33).
What are the key properties of 3-tert-butyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propan-2-ylurea?
3-tert-butyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propan-2-ylurea has a molecular weight of 458.63 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propan-2-ylurea is sourced from PubChem (CID 42876686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).