methyl 1-[4-[4-[5-methyl-3-(1-phenylethoxycarbonylamino)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate

C33H30N4O4 — CID 123205716

IUPACmethyl 1-[4-[4-[5-methyl-3-(1-phenylethoxycarbonylamino)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(-c3ccc(-c4nn5ccc(C)nc5c4NC(=O)OC(C)c4ccccc4)cc3)cc2)CC1
InChIInChI=1S/C33H30N4O4/c1-21-17-20-37-30(34-21)29(35-32(39)41-22(2)23-7-5-4-6-8-23)28(36-37)26-11-9-24(10-12-26)25-13-15-27(16-14-25)33(18-19-33)31(38)40-3/h4-17,20,22H,18-19H2,1-3H3,(H,35,39)
InChIKeyYSVRNMVHEKOXFC-UHFFFAOYSA-N
MW546.63 g/mol
LogP6.89
Rot. Bonds7

About methyl 1-[4-[4-[5-methyl-3-(1-phenylethoxycarbonylamino)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate

methyl 1-[4-[4-[5-methyl-3-(1-phenylethoxycarbonylamino)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 123205716) has the molecular formula C33H30N4O4 and a molecular weight of 546.63 g/mol. Its IUPAC name is methyl 1-[4-[4-[5-methyl-3-(1-phenylethoxycarbonylamino)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[4-[5-methyl-3-(1-phenylethoxycarbonylamino)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
PubChem CID123205716
Molecular FormulaC33H30N4O4
Molecular Weight546.63 g/mol
Exact Mass546.23
IUPAC Namemethyl 1-[4-[4-[5-methyl-3-(1-phenylethoxycarbonylamino)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(-c3ccc(-c4nn5ccc(C)nc5c4NC(=O)OC(C)c4ccccc4)cc3)cc2)CC1
InChIInChI=1S/C33H30N4O4/c1-21-17-20-37-30(34-21)29(35-32(39)41-22(2)23-7-5-4-6-8-23)28(36-37)26-11-9-24(10-12-26)25-13-15-27(16-14-25)33(18-19-33)31(38)40-3/h4-17,20,22H,18-19H2,1-3H3,(H,35,39)
InChIKeyYSVRNMVHEKOXFC-UHFFFAOYSA-N
XLogP6.89
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.63
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-[4-[4-[3-methyl-4-[[(1S)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 89452967
methyl 1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopentane-1-carboxylate
CID 71266464
1-[4-[4-[5-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71266733
[(1R)-1-phenylethyl] N-[2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbamate
CID 71265555
methyl 1-[4-[4-[1-cyclopropyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 78057947
methyl 1-[4-[6-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate
CID 70819364
1-[4-[4-[5-(1-phenylethoxycarbonylamino)thiadiazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71266635
1-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]thiadiazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 89449096
ethane;methyl 1-[4-[4-[3-[[(1R)-1-phenylethoxy]carbonylamino]-6-(trifluoromethyl)furo[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 144533491
1-[4-[4-[3-ethyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 66660644
methyl 1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylate
CID 71266249
1-[4-[4-[4-(1-phenylethoxycarbonylamino)pyridazin-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71266217

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[4-[5-methyl-3-(1-phenylethoxycarbonylamino)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[4-[4-[5-methyl-3-(1-phenylethoxycarbonylamino)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 123205716) is methyl 1-[4-[4-[5-methyl-3-(1-phenylethoxycarbonylamino)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-[4-[5-methyl-3-(1-phenylethoxycarbonylamino)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[4-[4-[5-methyl-3-(1-phenylethoxycarbonylamino)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate is COC(=O)C1(c2ccc(-c3ccc(-c4nn5ccc(C)nc5c4NC(=O)OC(C)c4ccccc4)cc3)cc2)CC1.
What is the InChIKey of methyl 1-[4-[4-[5-methyl-3-(1-phenylethoxycarbonylamino)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is YSVRNMVHEKOXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O4/c1-21-17-20-37-30(34-21)29(35-32(39)41-22(2)23-7-5-4-6-8-23)28(36-37)26-11-9-24(10-12-26)25-13-15-27(16-14-25)33(18-19-33)31(38)40-3/h4-17,20,22H,18-19H2,1-3H3,(H,35,39).
What are the key properties of methyl 1-[4-[4-[5-methyl-3-(1-phenylethoxycarbonylamino)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
methyl 1-[4-[4-[5-methyl-3-(1-phenylethoxycarbonylamino)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 546.63 g/mol, XLogP of 6.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[4-[5-methyl-3-(1-phenylethoxycarbonylamino)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 123205716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).