methyl 3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate

C29H26N4O3 — CID 118407869

IUPACmethyl 3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)c1ccn2nc(-c3ccncc3)c(-c3ccc(OCc4ccc(C(C)C)cc4)cc3)c2n1
InChIInChI=1S/C29H26N4O3/c1-19(2)21-6-4-20(5-7-21)18-36-24-10-8-22(9-11-24)26-27(23-12-15-30-16-13-23)32-33-17-14-25(29(34)35-3)31-28(26)33/h4-17,19H,18H2,1-3H3
InChIKeyUCVPKOCYPCJTOJ-UHFFFAOYSA-N
MW478.55 g/mol
LogP5.95
Rot. Bonds7

About methyl 3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate

methyl 3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 118407869) has the molecular formula C29H26N4O3 and a molecular weight of 478.55 g/mol. Its IUPAC name is methyl 3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID118407869
Molecular FormulaC29H26N4O3
Molecular Weight478.55 g/mol
Exact Mass478.20
IUPAC Namemethyl 3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)c1ccn2nc(-c3ccncc3)c(-c3ccc(OCc4ccc(C(C)C)cc4)cc3)c2n1
InChIInChI=1S/C29H26N4O3/c1-19(2)21-6-4-20(5-7-21)18-36-24-10-8-22(9-11-24)26-27(23-12-15-30-16-13-23)32-33-17-14-25(29(34)35-3)31-28(26)33/h4-17,19H,18H2,1-3H3
InChIKeyUCVPKOCYPCJTOJ-UHFFFAOYSA-N
XLogP5.95
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-oxo-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]acetic acid
CID 129257861
ethane;5-methyl-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 144930548
[7-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-6-pyridin-4-yl-2,3-dihydro-1H-imidazo[2,1-e]pyrazol-2-yl]methanol
CID 136962021
tert-butyl 4-oxo-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate
CID 118408001
5-(2,3-dihydroxypropyl)-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 118408013
3-[7-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-6-pyridin-4-yl-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]propan-1-amine
CID 118407865
ethyl 1-(2-aminoethyl)-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-3-pyrimidin-4-ylpyrazole-5-carboxylate
CID 118408456
methyl 2-phenylmethoxy-4-[(4-propan-2-ylphenyl)methoxy]benzoate
CID 10596554
4-[5-(azidomethyl)-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1H-pyrazol-3-yl]pyridine
CID 118408515
6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 140792058
2-(4-propan-2-ylphenoxy)-N-[2-(3-pyridin-4-ylpyrazol-1-yl)ethyl]acetamide
CID 90588058
5-(2-hydroxyethyl)-3-[4-[[4-(1-hydroxypropan-2-yl)phenyl]methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 118408122

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of methyl 3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate (CID 118407869) is methyl 3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate is COC(=O)c1ccn2nc(-c3ccncc3)c(-c3ccc(OCc4ccc(C(C)C)cc4)cc3)c2n1.
What is the InChIKey of methyl 3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is UCVPKOCYPCJTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O3/c1-19(2)21-6-4-20(5-7-21)18-36-24-10-8-22(9-11-24)26-27(23-12-15-30-16-13-23)32-33-17-14-25(29(34)35-3)31-28(26)33/h4-17,19H,18H2,1-3H3.
What are the key properties of methyl 3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
methyl 3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 478.55 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 118407869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).