N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[3-(dimethylamino)-2-oxopropyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H20ClF2N7O3 — CID 118522442

IUPACN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[3-(dimethylamino)-2-oxopropyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(C)CC(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1
InChIInChI=1S/C22H20ClF2N7O3/c1-30(2)10-14(33)11-31-12-17(28-21(34)16-9-27-32-7-3-6-26-20(16)32)19(29-31)15-8-13(23)4-5-18(15)35-22(24)25/h3-9,12,22H,10-11H2,1-2H3,(H,28,34)
InChIKeyJTIAUZNVPHEKHJ-UHFFFAOYSA-N
MW503.90 g/mol
LogP3.23
Rot. Bonds9

About N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[3-(dimethylamino)-2-oxopropyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[3-(dimethylamino)-2-oxopropyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522442) has the molecular formula C22H20ClF2N7O3 and a molecular weight of 503.90 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[3-(dimethylamino)-2-oxopropyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[3-(dimethylamino)-2-oxopropyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118522442
Molecular FormulaC22H20ClF2N7O3
Molecular Weight503.90 g/mol
Exact Mass503.13
IUPAC NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[3-(dimethylamino)-2-oxopropyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(C)CC(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1
InChIInChI=1S/C22H20ClF2N7O3/c1-30(2)10-14(33)11-31-12-17(28-21(34)16-9-27-32-7-3-6-26-20(16)32)19(29-31)15-8-13(23)4-5-18(15)35-22(24)25/h3-9,12,22H,10-11H2,1-2H3,(H,28,34)
InChIKeyJTIAUZNVPHEKHJ-UHFFFAOYSA-N
XLogP3.23
TPSA106.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.90
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[3-(dimethylamino)-2-oxopropyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[3-(dimethylamino)-2-oxopropyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522442) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[3-(dimethylamino)-2-oxopropyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[3-(dimethylamino)-2-oxopropyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[3-(dimethylamino)-2-oxopropyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(C)CC(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1.
What is the InChIKey of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[3-(dimethylamino)-2-oxopropyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is JTIAUZNVPHEKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF2N7O3/c1-30(2)10-14(33)11-31-12-17(28-21(34)16-9-27-32-7-3-6-26-20(16)32)19(29-31)15-8-13(23)4-5-18(15)35-22(24)25/h3-9,12,22H,10-11H2,1-2H3,(H,28,34).
What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[3-(dimethylamino)-2-oxopropyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[3-(dimethylamino)-2-oxopropyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 503.90 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[3-(dimethylamino)-2-oxopropyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).