N-[4-[3-amino-6-[3-(pyrrolidin-2-ylmethoxy)phenyl]pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide

C33H33N7O3 — CID 90257269

IUPACN-[4-[3-amino-6-[3-(pyrrolidin-2-ylmethoxy)phenyl]pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(-c3nc(-c4cccc(OCC5CCCN5)c4)cnc3N)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C33H33N7O3/c1-21-29(33(42)40(39(21)2)26-10-4-3-5-11-26)32(41)37-24-15-13-22(14-16-24)30-31(34)36-19-28(38-30)23-8-6-12-27(18-23)43-20-25-9-7-17-35-25/h3-6,8,10-16,18-19,25,35H,7,9,17,20H2,1-2H3,(H2,34,36)(H,37,41)
InChIKeyYKFVINDIYWNWJL-UHFFFAOYSA-N
MW575.67 g/mol
LogP4.57
Rot. Bonds8

About N-[4-[3-amino-6-[3-(pyrrolidin-2-ylmethoxy)phenyl]pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide

N-[4-[3-amino-6-[3-(pyrrolidin-2-ylmethoxy)phenyl]pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide (PubChem CID 90257269) has the molecular formula C33H33N7O3 and a molecular weight of 575.67 g/mol. Its IUPAC name is N-[4-[3-amino-6-[3-(pyrrolidin-2-ylmethoxy)phenyl]pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[3-amino-6-[3-(pyrrolidin-2-ylmethoxy)phenyl]pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
PubChem CID90257269
Molecular FormulaC33H33N7O3
Molecular Weight575.67 g/mol
Exact Mass575.26
IUPAC NameN-[4-[3-amino-6-[3-(pyrrolidin-2-ylmethoxy)phenyl]pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(-c3nc(-c4cccc(OCC5CCCN5)c4)cnc3N)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C33H33N7O3/c1-21-29(33(42)40(39(21)2)26-10-4-3-5-11-26)32(41)37-24-15-13-22(14-16-24)30-31(34)36-19-28(38-30)23-8-6-12-27(18-23)43-20-25-9-7-17-35-25/h3-6,8,10-16,18-19,25,35H,7,9,17,20H2,1-2H3,(H2,34,36)(H,37,41)
InChIKeyYKFVINDIYWNWJL-UHFFFAOYSA-N
XLogP4.57
TPSA129.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.67
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-amino-6-[3-(pyrrolidin-2-ylmethoxy)phenyl]pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[4-[3-amino-6-[3-(pyrrolidin-2-ylmethoxy)phenyl]pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide (CID 90257269) is N-[4-[3-amino-6-[3-(pyrrolidin-2-ylmethoxy)phenyl]pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[4-[3-amino-6-[3-(pyrrolidin-2-ylmethoxy)phenyl]pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[4-[3-amino-6-[3-(pyrrolidin-2-ylmethoxy)phenyl]pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(-c3nc(-c4cccc(OCC5CCCN5)c4)cnc3N)cc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-[4-[3-amino-6-[3-(pyrrolidin-2-ylmethoxy)phenyl]pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The InChIKey is YKFVINDIYWNWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N7O3/c1-21-29(33(42)40(39(21)2)26-10-4-3-5-11-26)32(41)37-24-15-13-22(14-16-24)30-31(34)36-19-28(38-30)23-8-6-12-27(18-23)43-20-25-9-7-17-35-25/h3-6,8,10-16,18-19,25,35H,7,9,17,20H2,1-2H3,(H2,34,36)(H,37,41).
What are the key properties of N-[4-[3-amino-6-[3-(pyrrolidin-2-ylmethoxy)phenyl]pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?
N-[4-[3-amino-6-[3-(pyrrolidin-2-ylmethoxy)phenyl]pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide has a molecular weight of 575.67 g/mol, XLogP of 4.57, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-amino-6-[3-(pyrrolidin-2-ylmethoxy)phenyl]pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 90257269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).