4-(azetidin-3-yl)-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

C17H18ClFN6O2 — CID 118061402

IUPAC4-(azetidin-3-yl)-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESNC(=O)c1c(-c2ccc(F)c(Cl)c2)nn2c1C(C1CNC1)N(C(N)=O)CC2
InChIInChI=1S/C17H18ClFN6O2/c18-10-5-8(1-2-11(10)19)13-12(16(20)26)15-14(9-6-22-7-9)24(17(21)27)3-4-25(15)23-13/h1-2,5,9,14,22H,3-4,6-7H2,(H2,20,26)(H2,21,27)
InChIKeyNDAHDTAKVLRTPS-UHFFFAOYSA-N
MW392.82 g/mol
LogP1.10
Rot. Bonds3

About 4-(azetidin-3-yl)-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

4-(azetidin-3-yl)-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (PubChem CID 118061402) has the molecular formula C17H18ClFN6O2 and a molecular weight of 392.82 g/mol. Its IUPAC name is 4-(azetidin-3-yl)-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

Molecular Properties

Compound Name4-(azetidin-3-yl)-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
PubChem CID118061402
Molecular FormulaC17H18ClFN6O2
Molecular Weight392.82 g/mol
Exact Mass392.12
IUPAC Name4-(azetidin-3-yl)-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESNC(=O)c1c(-c2ccc(F)c(Cl)c2)nn2c1C(C1CNC1)N(C(N)=O)CC2
InChIInChI=1S/C17H18ClFN6O2/c18-10-5-8(1-2-11(10)19)13-12(16(20)26)15-14(9-6-22-7-9)24(17(21)27)3-4-25(15)23-13/h1-2,5,9,14,22H,3-4,6-7H2,(H2,20,26)(H2,21,27)
InChIKeyNDAHDTAKVLRTPS-UHFFFAOYSA-N
XLogP1.10
TPSA119.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.82
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

US9598423, Example 108
CID 118071186
1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclobutylamino]-2-oxoethyl]indazole-3-carboxamide
CID 130300202
US9598423, Example 6
CID 91758754
US9598423, Example 167
CID 118061426
US9598423, Example 156
CID 118061644
US9598423, Example 17
CID 118061674
US9598423, Example 162
CID 118061909
US9598423, Example 346
CID 118061910
US9598423, Example 99
CID 118061917
US9598423, Example 169
CID 118061948
US9598423, Example 40
CID 118061997
US9598423, Example 20
CID 118062150

Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-3-yl)-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The IUPAC name of 4-(azetidin-3-yl)-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (CID 118061402) is 4-(azetidin-3-yl)-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.
What is the SMILES notation for 4-(azetidin-3-yl)-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The canonical SMILES for 4-(azetidin-3-yl)-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is NC(=O)c1c(-c2ccc(F)c(Cl)c2)nn2c1C(C1CNC1)N(C(N)=O)CC2.
What is the InChIKey of 4-(azetidin-3-yl)-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The InChIKey is NDAHDTAKVLRTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN6O2/c18-10-5-8(1-2-11(10)19)13-12(16(20)26)15-14(9-6-22-7-9)24(17(21)27)3-4-25(15)23-13/h1-2,5,9,14,22H,3-4,6-7H2,(H2,20,26)(H2,21,27).
What are the key properties of 4-(azetidin-3-yl)-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
4-(azetidin-3-yl)-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide has a molecular weight of 392.82 g/mol, XLogP of 1.10, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-3-yl)-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is sourced from PubChem (CID 118061402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).