cis-(1S,2R)-2-methyl-N-[4-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]cyclopropane-1-carboxamide

C16H15N5O2 — CID 136789630

IUPACcis-(1S,2R)-2-methyl-N-[4-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]cyclopropane-1-carboxamide
SMILESC[C@@H]1C[C@@H]1C(=O)Nc1ccc(-n2ncc3c(=O)[nH]cnc32)cc1
InChIInChI=1S/C16H15N5O2/c1-9-6-12(9)16(23)20-10-2-4-11(5-3-10)21-14-13(7-19-21)15(22)18-8-17-14/h2-5,7-9,12H,6H2,1H3,(H,20,23)(H,17,18,22)/t9-,12+/m1/s1
InChIKeyMPWRAXQUISRTTN-SKDRFNHKSA-N
MW309.33 g/mol
LogP1.70
Rot. Bonds3

About cis-(1S,2R)-2-methyl-N-[4-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]cyclopropane-1-carboxamide

cis-(1S,2R)-2-methyl-N-[4-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]cyclopropane-1-carboxamide (PubChem CID 136789630) has the molecular formula C16H15N5O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is cis-(1S,2R)-2-methyl-N-[4-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-methyl-N-[4-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]cyclopropane-1-carboxamide
PubChem CID136789630
Molecular FormulaC16H15N5O2
Molecular Weight309.33 g/mol
Exact Mass309.12
IUPAC Namecis-(1S,2R)-2-methyl-N-[4-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]cyclopropane-1-carboxamide
SMILESC[C@@H]1C[C@@H]1C(=O)Nc1ccc(-n2ncc3c(=O)[nH]cnc32)cc1
InChIInChI=1S/C16H15N5O2/c1-9-6-12(9)16(23)20-10-2-4-11(5-3-10)21-14-13(7-19-21)15(22)18-8-17-14/h2-5,7-9,12H,6H2,1H3,(H,20,23)(H,17,18,22)/t9-,12+/m1/s1
InChIKeyMPWRAXQUISRTTN-SKDRFNHKSA-N
XLogP1.70
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-methyl-N-[4-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-2-methyl-N-[4-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]cyclopropane-1-carboxamide (CID 136789630) is cis-(1S,2R)-2-methyl-N-[4-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-2-methyl-N-[4-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-2-methyl-N-[4-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]cyclopropane-1-carboxamide is C[C@@H]1C[C@@H]1C(=O)Nc1ccc(-n2ncc3c(=O)[nH]cnc32)cc1.
What is the InChIKey of cis-(1S,2R)-2-methyl-N-[4-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is MPWRAXQUISRTTN-SKDRFNHKSA-N. The full InChI is InChI=1S/C16H15N5O2/c1-9-6-12(9)16(23)20-10-2-4-11(5-3-10)21-14-13(7-19-21)15(22)18-8-17-14/h2-5,7-9,12H,6H2,1H3,(H,20,23)(H,17,18,22)/t9-,12+/m1/s1.
What are the key properties of cis-(1S,2R)-2-methyl-N-[4-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]cyclopropane-1-carboxamide?
cis-(1S,2R)-2-methyl-N-[4-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 309.33 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-methyl-N-[4-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 136789630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).