2-(3-chlorophenyl)-5-[2-[1-(difluoromethyl)-3,3-difluorocyclobutyl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide

C20H19ClF4N4O2 — CID 157395804

IUPAC2-(3-chlorophenyl)-5-[2-[1-(difluoromethyl)-3,3-difluorocyclobutyl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
SMILESNC(=O)c1c(-c2cccc(Cl)c2)nn2c1CN(C(=O)CC1(C(F)F)CC(F)(F)C1)CC2
InChIInChI=1S/C20H19ClF4N4O2/c21-12-3-1-2-11(6-12)16-15(17(26)31)13-8-28(4-5-29(13)27-16)14(30)7-19(18(22)23)9-20(24,25)10-19/h1-3,6,18H,4-5,7-10H2,(H2,26,31)
InChIKeyBMODULGXAJLJQC-UHFFFAOYSA-N
MW458.84 g/mol
LogP3.72
Rot. Bonds5

About 2-(3-chlorophenyl)-5-[2-[1-(difluoromethyl)-3,3-difluorocyclobutyl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide

2-(3-chlorophenyl)-5-[2-[1-(difluoromethyl)-3,3-difluorocyclobutyl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide (PubChem CID 157395804) has the molecular formula C20H19ClF4N4O2 and a molecular weight of 458.84 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-5-[2-[1-(difluoromethyl)-3,3-difluorocyclobutyl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-5-[2-[1-(difluoromethyl)-3,3-difluorocyclobutyl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
PubChem CID157395804
Molecular FormulaC20H19ClF4N4O2
Molecular Weight458.84 g/mol
Exact Mass458.11
IUPAC Name2-(3-chlorophenyl)-5-[2-[1-(difluoromethyl)-3,3-difluorocyclobutyl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
SMILESNC(=O)c1c(-c2cccc(Cl)c2)nn2c1CN(C(=O)CC1(C(F)F)CC(F)(F)C1)CC2
InChIInChI=1S/C20H19ClF4N4O2/c21-12-3-1-2-11(6-12)16-15(17(26)31)13-8-28(4-5-29(13)27-16)14(30)7-19(18(22)23)9-20(24,25)10-19/h1-3,6,18H,4-5,7-10H2,(H2,26,31)
InChIKeyBMODULGXAJLJQC-UHFFFAOYSA-N
XLogP3.72
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.84
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-5-[2-[1-(difluoromethyl)-3,3-difluorocyclobutyl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?
The IUPAC name of 2-(3-chlorophenyl)-5-[2-[1-(difluoromethyl)-3,3-difluorocyclobutyl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide (CID 157395804) is 2-(3-chlorophenyl)-5-[2-[1-(difluoromethyl)-3,3-difluorocyclobutyl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide.
What is the SMILES notation for 2-(3-chlorophenyl)-5-[2-[1-(difluoromethyl)-3,3-difluorocyclobutyl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?
The canonical SMILES for 2-(3-chlorophenyl)-5-[2-[1-(difluoromethyl)-3,3-difluorocyclobutyl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide is NC(=O)c1c(-c2cccc(Cl)c2)nn2c1CN(C(=O)CC1(C(F)F)CC(F)(F)C1)CC2.
What is the InChIKey of 2-(3-chlorophenyl)-5-[2-[1-(difluoromethyl)-3,3-difluorocyclobutyl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?
The InChIKey is BMODULGXAJLJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF4N4O2/c21-12-3-1-2-11(6-12)16-15(17(26)31)13-8-28(4-5-29(13)27-16)14(30)7-19(18(22)23)9-20(24,25)10-19/h1-3,6,18H,4-5,7-10H2,(H2,26,31).
What are the key properties of 2-(3-chlorophenyl)-5-[2-[1-(difluoromethyl)-3,3-difluorocyclobutyl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?
2-(3-chlorophenyl)-5-[2-[1-(difluoromethyl)-3,3-difluorocyclobutyl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide has a molecular weight of 458.84 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-5-[2-[1-(difluoromethyl)-3,3-difluorocyclobutyl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide is sourced from PubChem (CID 157395804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).