ethyl 1-(2-aminoethyl)-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-3-pyrimidin-4-ylpyrazole-5-carboxylate

C28H31N5O3 — CID 118408456

IUPACethyl 1-(2-aminoethyl)-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-3-pyrimidin-4-ylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OCc3ccc(C(C)C)cc3)cc2)c(-c2ccncn2)nn1CCN
InChIInChI=1S/C28H31N5O3/c1-4-35-28(34)27-25(26(32-33(27)16-14-29)24-13-15-30-18-31-24)22-9-11-23(12-10-22)36-17-20-5-7-21(8-6-20)19(2)3/h5-13,15,18-19H,4,14,16-17,29H2,1-3H3
InChIKeyQSJYYFSRDKPLHL-UHFFFAOYSA-N
MW485.59 g/mol
LogP4.84
Rot. Bonds10

About ethyl 1-(2-aminoethyl)-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-3-pyrimidin-4-ylpyrazole-5-carboxylate

ethyl 1-(2-aminoethyl)-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-3-pyrimidin-4-ylpyrazole-5-carboxylate (PubChem CID 118408456) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is ethyl 1-(2-aminoethyl)-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-3-pyrimidin-4-ylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-aminoethyl)-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-3-pyrimidin-4-ylpyrazole-5-carboxylate
PubChem CID118408456
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC Nameethyl 1-(2-aminoethyl)-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-3-pyrimidin-4-ylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OCc3ccc(C(C)C)cc3)cc2)c(-c2ccncn2)nn1CCN
InChIInChI=1S/C28H31N5O3/c1-4-35-28(34)27-25(26(32-33(27)16-14-29)24-13-15-30-18-31-24)22-9-11-23(12-10-22)36-17-20-5-7-21(8-6-20)19(2)3/h5-13,15,18-19H,4,14,16-17,29H2,1-3H3
InChIKeyQSJYYFSRDKPLHL-UHFFFAOYSA-N
XLogP4.84
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

CID 28953542
CID 28953542
CID 134145587
CID 134145587
CID 134145749
CID 134145749
CID 134152228
CID 134152228
CID 155555318
CID 155555318
CID 68059754
CID 68059754
CID 68059758
CID 68059758
CID 68059762
CID 68059762
CID 68272139
CID 68272139
CID 70977633
CID 70977633
CID 9935039
CID 9935039
CID 29150188
CID 29150188

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-aminoethyl)-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-3-pyrimidin-4-ylpyrazole-5-carboxylate?
The IUPAC name of ethyl 1-(2-aminoethyl)-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-3-pyrimidin-4-ylpyrazole-5-carboxylate (CID 118408456) is ethyl 1-(2-aminoethyl)-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-3-pyrimidin-4-ylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(2-aminoethyl)-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-3-pyrimidin-4-ylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-(2-aminoethyl)-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-3-pyrimidin-4-ylpyrazole-5-carboxylate is CCOC(=O)c1c(-c2ccc(OCc3ccc(C(C)C)cc3)cc2)c(-c2ccncn2)nn1CCN.
What is the InChIKey of ethyl 1-(2-aminoethyl)-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-3-pyrimidin-4-ylpyrazole-5-carboxylate?
The InChIKey is QSJYYFSRDKPLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-4-35-28(34)27-25(26(32-33(27)16-14-29)24-13-15-30-18-31-24)22-9-11-23(12-10-22)36-17-20-5-7-21(8-6-20)19(2)3/h5-13,15,18-19H,4,14,16-17,29H2,1-3H3.
What are the key properties of ethyl 1-(2-aminoethyl)-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-3-pyrimidin-4-ylpyrazole-5-carboxylate?
ethyl 1-(2-aminoethyl)-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-3-pyrimidin-4-ylpyrazole-5-carboxylate has a molecular weight of 485.59 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-aminoethyl)-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-3-pyrimidin-4-ylpyrazole-5-carboxylate is sourced from PubChem (CID 118408456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).