5-[(5S)-5-(1-benzylindol-3-yl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-(3-methoxypropyl)pyrimidine-2,4-dione

C26H27N5O4 — CID 136767571

IUPAC5-[(5S)-5-(1-benzylindol-3-yl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-(3-methoxypropyl)pyrimidine-2,4-dione
SMILESCOCCCn1c(O)c(C2=NN[C@H](c3cn(Cc4ccccc4)c4ccccc34)C2)c(=O)[nH]c1=O
InChIInChI=1S/C26H27N5O4/c1-35-13-7-12-31-25(33)23(24(32)27-26(31)34)21-14-20(28-29-21)19-16-30(15-17-8-3-2-4-9-17)22-11-6-5-10-18(19)22/h2-6,8-11,16,20,28,33H,7,12-15H2,1H3,(H,27,32,34)/t20-/m0/s1
InChIKeyQVBWEPWZNYFECY-FQEVSTJZSA-N
MW473.53 g/mol
LogP2.72
Rot. Bonds8

About 5-[(5S)-5-(1-benzylindol-3-yl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-(3-methoxypropyl)pyrimidine-2,4-dione

5-[(5S)-5-(1-benzylindol-3-yl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-(3-methoxypropyl)pyrimidine-2,4-dione (PubChem CID 136767571) has the molecular formula C26H27N5O4 and a molecular weight of 473.53 g/mol. Its IUPAC name is 5-[(5S)-5-(1-benzylindol-3-yl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-(3-methoxypropyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(5S)-5-(1-benzylindol-3-yl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-(3-methoxypropyl)pyrimidine-2,4-dione
PubChem CID136767571
Molecular FormulaC26H27N5O4
Molecular Weight473.53 g/mol
Exact Mass473.21
IUPAC Name5-[(5S)-5-(1-benzylindol-3-yl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-(3-methoxypropyl)pyrimidine-2,4-dione
SMILESCOCCCn1c(O)c(C2=NN[C@H](c3cn(Cc4ccccc4)c4ccccc34)C2)c(=O)[nH]c1=O
InChIInChI=1S/C26H27N5O4/c1-35-13-7-12-31-25(33)23(24(32)27-26(31)34)21-14-20(28-29-21)19-16-30(15-17-8-3-2-4-9-17)22-11-6-5-10-18(19)22/h2-6,8-11,16,20,28,33H,7,12-15H2,1H3,(H,27,32,34)/t20-/m0/s1
InChIKeyQVBWEPWZNYFECY-FQEVSTJZSA-N
XLogP2.72
TPSA113.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(5S)-5-(1-benzylindol-3-yl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-(3-methoxypropyl)pyrimidine-2,4-dione?
The IUPAC name of 5-[(5S)-5-(1-benzylindol-3-yl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-(3-methoxypropyl)pyrimidine-2,4-dione (CID 136767571) is 5-[(5S)-5-(1-benzylindol-3-yl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-(3-methoxypropyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(5S)-5-(1-benzylindol-3-yl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-(3-methoxypropyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-[(5S)-5-(1-benzylindol-3-yl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-(3-methoxypropyl)pyrimidine-2,4-dione is COCCCn1c(O)c(C2=NN[C@H](c3cn(Cc4ccccc4)c4ccccc34)C2)c(=O)[nH]c1=O.
What is the InChIKey of 5-[(5S)-5-(1-benzylindol-3-yl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-(3-methoxypropyl)pyrimidine-2,4-dione?
The InChIKey is QVBWEPWZNYFECY-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H27N5O4/c1-35-13-7-12-31-25(33)23(24(32)27-26(31)34)21-14-20(28-29-21)19-16-30(15-17-8-3-2-4-9-17)22-11-6-5-10-18(19)22/h2-6,8-11,16,20,28,33H,7,12-15H2,1H3,(H,27,32,34)/t20-/m0/s1.
What are the key properties of 5-[(5S)-5-(1-benzylindol-3-yl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-(3-methoxypropyl)pyrimidine-2,4-dione?
5-[(5S)-5-(1-benzylindol-3-yl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-(3-methoxypropyl)pyrimidine-2,4-dione has a molecular weight of 473.53 g/mol, XLogP of 2.72, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5S)-5-(1-benzylindol-3-yl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-(3-methoxypropyl)pyrimidine-2,4-dione is sourced from PubChem (CID 136767571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).