N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-methylacetamide

C20H21ClN6O2 — CID 19482244

IUPACN-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-methylacetamide
SMILESCCn1ncc(Cl)c1CN(C)C(=O)Cn1nc(C)c2c(-c3ccco3)ccnc21
InChIInChI=1S/C20H21ClN6O2/c1-4-26-16(15(21)10-23-26)11-25(3)18(28)12-27-20-19(13(2)24-27)14(7-8-22-20)17-6-5-9-29-17/h5-10H,4,11-12H2,1-3H3
InChIKeyRHBFNLHBMMZXMY-UHFFFAOYSA-N
MW412.88 g/mol
LogP3.53
Rot. Bonds6

About N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-methylacetamide

N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-methylacetamide (PubChem CID 19482244) has the molecular formula C20H21ClN6O2 and a molecular weight of 412.88 g/mol. Its IUPAC name is N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-methylacetamide
PubChem CID19482244
Molecular FormulaC20H21ClN6O2
Molecular Weight412.88 g/mol
Exact Mass412.14
IUPAC NameN-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-methylacetamide
SMILESCCn1ncc(Cl)c1CN(C)C(=O)Cn1nc(C)c2c(-c3ccco3)ccnc21
InChIInChI=1S/C20H21ClN6O2/c1-4-26-16(15(21)10-23-26)11-25(3)18(28)12-27-20-19(13(2)24-27)14(7-8-22-20)17-6-5-9-29-17/h5-10H,4,11-12H2,1-3H3
InChIKeyRHBFNLHBMMZXMY-UHFFFAOYSA-N
XLogP3.53
TPSA81.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-(2-furyl)-N-methyl-7-(trifluoromethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1223566
1-[4-[4-(Furan-2-yl)phenyl]-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-phenylurea
CID 56678499
1-[4-[5-[4-Amino-3-(1-benzofuran-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one
CID 166627836
US11472811, Example 142B
CID 155757773
5-(furan-2-yl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 645008
5-(furan-2-yl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 652821
5-Furan-2-yl-7-trifluoromethyl-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid [1-(4-methyl-benzyl)-1H-pyrazol-3-yl]-amide
CID 1165076
3-(4-Chlorophenyl)-7-(furan-2-yl)-2-methylpyrazolo[1,5-a]pyrimidine
CID 7711493
7-[chloro(difluoro)methyl]-5-(furan-2-yl)-N-[2-(1H-indol-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1045056
3-chloro-5-(furan-2-yl)-N-methyl-N-(2-pyridin-2-ylethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1113762
4-(furan-2-yl)-N,N-dimethyl-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 22015529
US9580437, Example 130
CID 121433071

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-methylacetamide?
The IUPAC name of N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-methylacetamide (CID 19482244) is N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-methylacetamide.
What is the SMILES notation for N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-methylacetamide?
The canonical SMILES for N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-methylacetamide is CCn1ncc(Cl)c1CN(C)C(=O)Cn1nc(C)c2c(-c3ccco3)ccnc21.
What is the InChIKey of N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-methylacetamide?
The InChIKey is RHBFNLHBMMZXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O2/c1-4-26-16(15(21)10-23-26)11-25(3)18(28)12-27-20-19(13(2)24-27)14(7-8-22-20)17-6-5-9-29-17/h5-10H,4,11-12H2,1-3H3.
What are the key properties of N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-methylacetamide?
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-methylacetamide has a molecular weight of 412.88 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-methylacetamide is sourced from PubChem (CID 19482244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).