(1S)-2,2-dichloro-1-methyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)cyclopropane-1-carboxamide

C14H16Cl2N4O — CID 97236813

IUPAC(1S)-2,2-dichloro-1-methyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)cyclopropane-1-carboxamide
SMILESCC(C)n1ncc2cc(NC(=O)[C@]3(C)CC3(Cl)Cl)cnc21
InChIInChI=1S/C14H16Cl2N4O/c1-8(2)20-11-9(5-18-20)4-10(6-17-11)19-12(21)13(3)7-14(13,15)16/h4-6,8H,7H2,1-3H3,(H,19,21)/t13-/m0/s1
InChIKeyHGEOTIIOINQMFJ-ZDUSSCGKSA-N
MW327.22 g/mol
LogP3.53
Rot. Bonds3

About (1S)-2,2-dichloro-1-methyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)cyclopropane-1-carboxamide

(1S)-2,2-dichloro-1-methyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)cyclopropane-1-carboxamide (PubChem CID 97236813) has the molecular formula C14H16Cl2N4O and a molecular weight of 327.22 g/mol. Its IUPAC name is (1S)-2,2-dichloro-1-methyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-2,2-dichloro-1-methyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)cyclopropane-1-carboxamide
PubChem CID97236813
Molecular FormulaC14H16Cl2N4O
Molecular Weight327.22 g/mol
Exact Mass326.07
IUPAC Name(1S)-2,2-dichloro-1-methyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)cyclopropane-1-carboxamide
SMILESCC(C)n1ncc2cc(NC(=O)[C@]3(C)CC3(Cl)Cl)cnc21
InChIInChI=1S/C14H16Cl2N4O/c1-8(2)20-11-9(5-18-20)4-10(6-17-11)19-12(21)13(3)7-14(13,15)16/h4-6,8H,7H2,1-3H3,(H,19,21)/t13-/m0/s1
InChIKeyHGEOTIIOINQMFJ-ZDUSSCGKSA-N
XLogP3.53
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dichloro-1-methyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)cyclopropane-1-carboxamide
CID 51256221
1-amino-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)cyclopropane-1-carboxamide
CID 65464709
N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)prop-2-enamide
CID 43616552
5-cyclopropyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-1,2-oxazole-3-carboxamide
CID 24653896
N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)piperidine-4-carboxamide
CID 61258310
5-chloro-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)furan-2-carboxamide
CID 30156254
2-methylsulfonyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)propanamide
CID 51080497
1-[(4-methylphenyl)methyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea
CID 47040136
1-(1-adamantyl)-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea
CID 75365065
4-hydroxy-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)butanamide
CID 79204946
4-chloro-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyridine-2-carboxamide
CID 17398797
1-(3-methylbutyl)-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea
CID 51116464

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-dichloro-1-methyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)cyclopropane-1-carboxamide?
The IUPAC name of (1S)-2,2-dichloro-1-methyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)cyclopropane-1-carboxamide (CID 97236813) is (1S)-2,2-dichloro-1-methyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-2,2-dichloro-1-methyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)cyclopropane-1-carboxamide?
The canonical SMILES for (1S)-2,2-dichloro-1-methyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)cyclopropane-1-carboxamide is CC(C)n1ncc2cc(NC(=O)[C@]3(C)CC3(Cl)Cl)cnc21.
What is the InChIKey of (1S)-2,2-dichloro-1-methyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)cyclopropane-1-carboxamide?
The InChIKey is HGEOTIIOINQMFJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H16Cl2N4O/c1-8(2)20-11-9(5-18-20)4-10(6-17-11)19-12(21)13(3)7-14(13,15)16/h4-6,8H,7H2,1-3H3,(H,19,21)/t13-/m0/s1.
What are the key properties of (1S)-2,2-dichloro-1-methyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)cyclopropane-1-carboxamide?
(1S)-2,2-dichloro-1-methyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)cyclopropane-1-carboxamide has a molecular weight of 327.22 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-dichloro-1-methyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 97236813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).