methyl 2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate

C20H21FN4O2 — CID 164719402

IUPACmethyl 2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)ccc1-n1nc(C)cc1Cc1cnn(CC2CC2)c1
InChIInChI=1S/C20H21FN4O2/c1-13-7-17(8-15-10-22-24(12-15)11-14-3-4-14)25(23-13)19-6-5-16(21)9-18(19)20(26)27-2/h5-7,9-10,12,14H,3-4,8,11H2,1-2H3
InChIKeyZWKFXOMUEJRTPC-UHFFFAOYSA-N
MW368.41 g/mol
LogP3.30
Rot. Bonds6

About methyl 2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate

methyl 2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate (PubChem CID 164719402) has the molecular formula C20H21FN4O2 and a molecular weight of 368.41 g/mol. Its IUPAC name is methyl 2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate
PubChem CID164719402
Molecular FormulaC20H21FN4O2
Molecular Weight368.41 g/mol
Exact Mass368.16
IUPAC Namemethyl 2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)ccc1-n1nc(C)cc1Cc1cnn(CC2CC2)c1
InChIInChI=1S/C20H21FN4O2/c1-13-7-17(8-15-10-22-24(12-15)11-14-3-4-14)25(23-13)19-6-5-16(21)9-18(19)20(26)27-2/h5-7,9-10,12,14H,3-4,8,11H2,1-2H3
InChIKeyZWKFXOMUEJRTPC-UHFFFAOYSA-N
XLogP3.30
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate?
The IUPAC name of methyl 2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate (CID 164719402) is methyl 2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate.
What is the SMILES notation for methyl 2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate?
The canonical SMILES for methyl 2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate is COC(=O)c1cc(F)ccc1-n1nc(C)cc1Cc1cnn(CC2CC2)c1.
What is the InChIKey of methyl 2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate?
The InChIKey is ZWKFXOMUEJRTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2/c1-13-7-17(8-15-10-22-24(12-15)11-14-3-4-14)25(23-13)19-6-5-16(21)9-18(19)20(26)27-2/h5-7,9-10,12,14H,3-4,8,11H2,1-2H3.
What are the key properties of methyl 2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate?
methyl 2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate has a molecular weight of 368.41 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate is sourced from PubChem (CID 164719402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).