N-[(5-chlorothiophen-2-yl)methyl]-1-propan-2-yl-N-prop-2-enylpyrazolo[3,4-b]pyridine-5-carboxamide

C18H19ClN4OS — CID 16581693

IUPACN-[(5-chlorothiophen-2-yl)methyl]-1-propan-2-yl-N-prop-2-enylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)c1cnc2c(cnn2C(C)C)c1
InChIInChI=1S/C18H19ClN4OS/c1-4-7-22(11-15-5-6-16(19)25-15)18(24)14-8-13-10-21-23(12(2)3)17(13)20-9-14/h4-6,8-10,12H,1,7,11H2,2-3H3
InChIKeyUBNCSUYJKYTKDV-UHFFFAOYSA-N
MW374.90 g/mol
LogP4.56
Rot. Bonds6

About N-[(5-chlorothiophen-2-yl)methyl]-1-propan-2-yl-N-prop-2-enylpyrazolo[3,4-b]pyridine-5-carboxamide

N-[(5-chlorothiophen-2-yl)methyl]-1-propan-2-yl-N-prop-2-enylpyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 16581693) has the molecular formula C18H19ClN4OS and a molecular weight of 374.90 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-1-propan-2-yl-N-prop-2-enylpyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-1-propan-2-yl-N-prop-2-enylpyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID16581693
Molecular FormulaC18H19ClN4OS
Molecular Weight374.90 g/mol
Exact Mass374.10
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-1-propan-2-yl-N-prop-2-enylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)c1cnc2c(cnn2C(C)C)c1
InChIInChI=1S/C18H19ClN4OS/c1-4-7-22(11-15-5-6-16(19)25-15)18(24)14-8-13-10-21-23(12(2)3)17(13)20-9-14/h4-6,8-10,12H,1,7,11H2,2-3H3
InChIKeyUBNCSUYJKYTKDV-UHFFFAOYSA-N
XLogP4.56
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.90
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-1-propan-2-yl-N-prop-2-enylpyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-1-propan-2-yl-N-prop-2-enylpyrazolo[3,4-b]pyridine-5-carboxamide (CID 16581693) is N-[(5-chlorothiophen-2-yl)methyl]-1-propan-2-yl-N-prop-2-enylpyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-1-propan-2-yl-N-prop-2-enylpyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-1-propan-2-yl-N-prop-2-enylpyrazolo[3,4-b]pyridine-5-carboxamide is C=CCN(Cc1ccc(Cl)s1)C(=O)c1cnc2c(cnn2C(C)C)c1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-1-propan-2-yl-N-prop-2-enylpyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is UBNCSUYJKYTKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4OS/c1-4-7-22(11-15-5-6-16(19)25-15)18(24)14-8-13-10-21-23(12(2)3)17(13)20-9-14/h4-6,8-10,12H,1,7,11H2,2-3H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-1-propan-2-yl-N-prop-2-enylpyrazolo[3,4-b]pyridine-5-carboxamide?
N-[(5-chlorothiophen-2-yl)methyl]-1-propan-2-yl-N-prop-2-enylpyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 374.90 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-1-propan-2-yl-N-prop-2-enylpyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 16581693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).