ethyl 1-[3-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]phenyl]pyrazole-3-carboxylate

C27H26N6O3 — CID 55688645

IUPACethyl 1-[3-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2cccc(NC(=O)CCc3c(C)nc4c5ccccc5nn4c3C)c2)n1
InChIInChI=1S/C27H26N6O3/c1-4-36-27(35)24-14-15-32(30-24)20-9-7-8-19(16-20)29-25(34)13-12-21-17(2)28-26-22-10-5-6-11-23(22)31-33(26)18(21)3/h5-11,14-16H,4,12-13H2,1-3H3,(H,29,34)
InChIKeyAYZHQZSAJBICRB-UHFFFAOYSA-N
MW482.54 g/mol
LogP4.43
Rot. Bonds7

About ethyl 1-[3-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]phenyl]pyrazole-3-carboxylate

ethyl 1-[3-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]phenyl]pyrazole-3-carboxylate (PubChem CID 55688645) has the molecular formula C27H26N6O3 and a molecular weight of 482.54 g/mol. Its IUPAC name is ethyl 1-[3-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]phenyl]pyrazole-3-carboxylate
PubChem CID55688645
Molecular FormulaC27H26N6O3
Molecular Weight482.54 g/mol
Exact Mass482.21
IUPAC Nameethyl 1-[3-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2cccc(NC(=O)CCc3c(C)nc4c5ccccc5nn4c3C)c2)n1
InChIInChI=1S/C27H26N6O3/c1-4-36-27(35)24-14-15-32(30-24)20-9-7-8-19(16-20)29-25(34)13-12-21-17(2)28-26-22-10-5-6-11-23(22)31-33(26)18(21)3/h5-11,14-16H,4,12-13H2,1-3H3,(H,29,34)
InChIKeyAYZHQZSAJBICRB-UHFFFAOYSA-N
XLogP4.43
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-(4-methoxyphenyl)propanamide
CID 17480071
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[3-(1,3-thiazol-2-yl)phenyl]propanamide
CID 55817343
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-(4-methoxy-3-sulfamoylphenyl)propanamide
CID 24583642
N-(4-acetamido-3-chlorophenyl)-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide
CID 41305553
N-(3-acetamido-4-fluorophenyl)-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide
CID 24656121
N-[3-(difluoromethoxy)-4-methoxyphenyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide
CID 46530055
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-(4-morpholin-4-ylphenyl)propanamide
CID 41337104
ethyl 1-[3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]phenyl]pyrazole-3-carboxylate
CID 39015066
N'-acetyl-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanehydrazide
CID 43067931
ethyl 1-[3-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]phenyl]pyrazole-3-carboxylate
CID 55711277
ethyl 1-[3-[(2,3-dimethylquinoxaline-6-carbonyl)amino]phenyl]pyrazole-3-carboxylate
CID 55688624
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 29370690

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[3-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]phenyl]pyrazole-3-carboxylate (CID 55688645) is ethyl 1-[3-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]phenyl]pyrazole-3-carboxylate is CCOC(=O)c1ccn(-c2cccc(NC(=O)CCc3c(C)nc4c5ccccc5nn4c3C)c2)n1.
What is the InChIKey of ethyl 1-[3-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]phenyl]pyrazole-3-carboxylate?
The InChIKey is AYZHQZSAJBICRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3/c1-4-36-27(35)24-14-15-32(30-24)20-9-7-8-19(16-20)29-25(34)13-12-21-17(2)28-26-22-10-5-6-11-23(22)31-33(26)18(21)3/h5-11,14-16H,4,12-13H2,1-3H3,(H,29,34).
What are the key properties of ethyl 1-[3-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]phenyl]pyrazole-3-carboxylate?
ethyl 1-[3-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]phenyl]pyrazole-3-carboxylate has a molecular weight of 482.54 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 55688645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).