(2S)-2-(3-chlorophenoxy)-N-[6-(4-fluorophenyl)-4-methyl-2H-pyrazolo[3,4-c]pyrazol-3-yl]propanamide

C20H17ClFN5O2 — CID 135915115

IUPAC(2S)-2-(3-chlorophenoxy)-N-[6-(4-fluorophenyl)-4-methyl-2H-pyrazolo[3,4-c]pyrazol-3-yl]propanamide
SMILESCc1nn(-c2ccc(F)cc2)c2n[nH]c(NC(=O)[C@H](C)Oc3cccc(Cl)c3)c12
InChIInChI=1S/C20H17ClFN5O2/c1-11-17-18(23-20(28)12(2)29-16-5-3-4-13(21)10-16)24-25-19(17)27(26-11)15-8-6-14(22)7-9-15/h3-10,12H,1-2H3,(H2,23,24,25,28)/t12-/m0/s1
InChIKeyRXHYUPBJYZUWGR-LBPRGKRZSA-N
MW413.84 g/mol
LogP4.26
Rot. Bonds5

About (2S)-2-(3-chlorophenoxy)-N-[6-(4-fluorophenyl)-4-methyl-2H-pyrazolo[3,4-c]pyrazol-3-yl]propanamide

(2S)-2-(3-chlorophenoxy)-N-[6-(4-fluorophenyl)-4-methyl-2H-pyrazolo[3,4-c]pyrazol-3-yl]propanamide (PubChem CID 135915115) has the molecular formula C20H17ClFN5O2 and a molecular weight of 413.84 g/mol. Its IUPAC name is (2S)-2-(3-chlorophenoxy)-N-[6-(4-fluorophenyl)-4-methyl-2H-pyrazolo[3,4-c]pyrazol-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(3-chlorophenoxy)-N-[6-(4-fluorophenyl)-4-methyl-2H-pyrazolo[3,4-c]pyrazol-3-yl]propanamide
PubChem CID135915115
Molecular FormulaC20H17ClFN5O2
Molecular Weight413.84 g/mol
Exact Mass413.11
IUPAC Name(2S)-2-(3-chlorophenoxy)-N-[6-(4-fluorophenyl)-4-methyl-2H-pyrazolo[3,4-c]pyrazol-3-yl]propanamide
SMILESCc1nn(-c2ccc(F)cc2)c2n[nH]c(NC(=O)[C@H](C)Oc3cccc(Cl)c3)c12
InChIInChI=1S/C20H17ClFN5O2/c1-11-17-18(23-20(28)12(2)29-16-5-3-4-13(21)10-16)24-25-19(17)27(26-11)15-8-6-14(22)7-9-15/h3-10,12H,1-2H3,(H2,23,24,25,28)/t12-/m0/s1
InChIKeyRXHYUPBJYZUWGR-LBPRGKRZSA-N
XLogP4.26
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.84
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chlorophenoxy)-N-[6-(4-fluorophenyl)-4-methyl-2H-pyrazolo[3,4-c]pyrazol-3-yl]propanamide?
The IUPAC name of (2S)-2-(3-chlorophenoxy)-N-[6-(4-fluorophenyl)-4-methyl-2H-pyrazolo[3,4-c]pyrazol-3-yl]propanamide (CID 135915115) is (2S)-2-(3-chlorophenoxy)-N-[6-(4-fluorophenyl)-4-methyl-2H-pyrazolo[3,4-c]pyrazol-3-yl]propanamide.
What is the SMILES notation for (2S)-2-(3-chlorophenoxy)-N-[6-(4-fluorophenyl)-4-methyl-2H-pyrazolo[3,4-c]pyrazol-3-yl]propanamide?
The canonical SMILES for (2S)-2-(3-chlorophenoxy)-N-[6-(4-fluorophenyl)-4-methyl-2H-pyrazolo[3,4-c]pyrazol-3-yl]propanamide is Cc1nn(-c2ccc(F)cc2)c2n[nH]c(NC(=O)[C@H](C)Oc3cccc(Cl)c3)c12.
What is the InChIKey of (2S)-2-(3-chlorophenoxy)-N-[6-(4-fluorophenyl)-4-methyl-2H-pyrazolo[3,4-c]pyrazol-3-yl]propanamide?
The InChIKey is RXHYUPBJYZUWGR-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H17ClFN5O2/c1-11-17-18(23-20(28)12(2)29-16-5-3-4-13(21)10-16)24-25-19(17)27(26-11)15-8-6-14(22)7-9-15/h3-10,12H,1-2H3,(H2,23,24,25,28)/t12-/m0/s1.
What are the key properties of (2S)-2-(3-chlorophenoxy)-N-[6-(4-fluorophenyl)-4-methyl-2H-pyrazolo[3,4-c]pyrazol-3-yl]propanamide?
(2S)-2-(3-chlorophenoxy)-N-[6-(4-fluorophenyl)-4-methyl-2H-pyrazolo[3,4-c]pyrazol-3-yl]propanamide has a molecular weight of 413.84 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-chlorophenoxy)-N-[6-(4-fluorophenyl)-4-methyl-2H-pyrazolo[3,4-c]pyrazol-3-yl]propanamide is sourced from PubChem (CID 135915115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).