1-(1,3-benzodioxol-5-yl)-8-[[2-chloro-5-(dimethylamino)benzoyl]amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide

C27H22ClN5O5 — CID 10186842

IUPAC1-(1,3-benzodioxol-5-yl)-8-[[2-chloro-5-(dimethylamino)benzoyl]amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCN(C)c1ccc(Cl)c(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc4c(c2)OCO4)CO3)c1
InChIInChI=1S/C27H22ClN5O5/c1-32(2)15-4-6-20(28)17(10-15)27(35)30-14-3-7-21-18(9-14)25-19(12-36-21)24(26(29)34)31-33(25)16-5-8-22-23(11-16)38-13-37-22/h3-11H,12-13H2,1-2H3,(H2,29,34)(H,30,35)
InChIKeyHWZYVIBXINWEGA-UHFFFAOYSA-N
MW531.96 g/mol
LogP4.23
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-8-[[2-chloro-5-(dimethylamino)benzoyl]amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide

1-(1,3-benzodioxol-5-yl)-8-[[2-chloro-5-(dimethylamino)benzoyl]amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 10186842) has the molecular formula C27H22ClN5O5 and a molecular weight of 531.96 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-8-[[2-chloro-5-(dimethylamino)benzoyl]amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-8-[[2-chloro-5-(dimethylamino)benzoyl]amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID10186842
Molecular FormulaC27H22ClN5O5
Molecular Weight531.96 g/mol
Exact Mass531.13
IUPAC Name1-(1,3-benzodioxol-5-yl)-8-[[2-chloro-5-(dimethylamino)benzoyl]amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCN(C)c1ccc(Cl)c(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc4c(c2)OCO4)CO3)c1
InChIInChI=1S/C27H22ClN5O5/c1-32(2)15-4-6-20(28)17(10-15)27(35)30-14-3-7-21-18(9-14)25-19(12-36-21)24(26(29)34)31-33(25)16-5-8-22-23(11-16)38-13-37-22/h3-11H,12-13H2,1-2H3,(H2,29,34)(H,30,35)
InChIKeyHWZYVIBXINWEGA-UHFFFAOYSA-N
XLogP4.23
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.96
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-acetyl-1-(1,3-benzodioxol-5-yl)-8-[(3-chloropyridine-4-carbonyl)amino]-4H-pyrazolo[4,5-c]quinoline-3-carboxamide
CID 10143216
1-(1,3-benzodioxol-5-yl)-8-[(3-hydroxy-2-methylbenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 10116908
1-(1,3-Benzodioxol-5-yl)-8-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 10117899
1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4-methoxybenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 10118767
1-(1,3-benzodioxol-5-yl)-8-[(2,5-dichloropyridine-3-carbonyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 10118974
1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-5-methylsulfinylbenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 10120083
8-Amino-1-[1,3-benzodioxol-5-yl]-1,4-dihydrochromeno[4,3-c]pyrazole-3-carboxamide
CID 10154873
8-[(4-amino-2-chlorobenzoyl)amino]-1-(1,3-benzodioxol-5-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 10164174
1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4,5-dimethoxybenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 10166082
1-(1,3-Benzodioxol-5-yl)-8-[(2-chloro-4-fluorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 10185610
1-(1,3-Benzodioxol-5-yl)-8-[(2-chloro-4,5-difluorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 10186442
1-(1,3-Benzodioxol-5-yl)-8-[(6-chloro-1,3-benzodioxole-5-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 10186783

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-8-[[2-chloro-5-(dimethylamino)benzoyl]amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-8-[[2-chloro-5-(dimethylamino)benzoyl]amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide (CID 10186842) is 1-(1,3-benzodioxol-5-yl)-8-[[2-chloro-5-(dimethylamino)benzoyl]amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-8-[[2-chloro-5-(dimethylamino)benzoyl]amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-8-[[2-chloro-5-(dimethylamino)benzoyl]amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide is CN(C)c1ccc(Cl)c(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc4c(c2)OCO4)CO3)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-8-[[2-chloro-5-(dimethylamino)benzoyl]amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is HWZYVIBXINWEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN5O5/c1-32(2)15-4-6-20(28)17(10-15)27(35)30-14-3-7-21-18(9-14)25-19(12-36-21)24(26(29)34)31-33(25)16-5-8-22-23(11-16)38-13-37-22/h3-11H,12-13H2,1-2H3,(H2,29,34)(H,30,35).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-8-[[2-chloro-5-(dimethylamino)benzoyl]amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
1-(1,3-benzodioxol-5-yl)-8-[[2-chloro-5-(dimethylamino)benzoyl]amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 531.96 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-8-[[2-chloro-5-(dimethylamino)benzoyl]amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 10186842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).