1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylthiourea

C25H22N6S — CID 44587510

IUPAC1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylthiourea
SMILESCCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc(NC(=S)Nc3ccccc3)c2)n1
InChIInChI=1S/C25H22N6S/c1-2-31-16-22(20-11-13-26-24-21(20)12-14-27-24)23(30-31)17-7-6-10-19(15-17)29-25(32)28-18-8-4-3-5-9-18/h3-16H,2H2,1H3,(H,26,27)(H2,28,29,32)
InChIKeyRCCVNXWUYFNXCF-UHFFFAOYSA-N
MW438.56 g/mol
LogP5.92
Rot. Bonds5

About 1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylthiourea

1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylthiourea (PubChem CID 44587510) has the molecular formula C25H22N6S and a molecular weight of 438.56 g/mol. Its IUPAC name is 1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylthiourea
PubChem CID44587510
Molecular FormulaC25H22N6S
Molecular Weight438.56 g/mol
Exact Mass438.16
IUPAC Name1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylthiourea
SMILESCCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc(NC(=S)Nc3ccccc3)c2)n1
InChIInChI=1S/C25H22N6S/c1-2-31-16-22(20-11-13-26-24-21(20)12-14-27-24)23(30-31)17-7-6-10-19(15-17)29-25(32)28-18-8-4-3-5-9-18/h3-16H,2H2,1H3,(H,26,27)(H2,28,29,32)
InChIKeyRCCVNXWUYFNXCF-UHFFFAOYSA-N
XLogP5.92
TPSA70.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.56
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylthiourea?
The IUPAC name of 1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylthiourea (CID 44587510) is 1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylthiourea.
What is the SMILES notation for 1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylthiourea?
The canonical SMILES for 1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylthiourea is CCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc(NC(=S)Nc3ccccc3)c2)n1.
What is the InChIKey of 1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylthiourea?
The InChIKey is RCCVNXWUYFNXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6S/c1-2-31-16-22(20-11-13-26-24-21(20)12-14-27-24)23(30-31)17-7-6-10-19(15-17)29-25(32)28-18-8-4-3-5-9-18/h3-16H,2H2,1H3,(H,26,27)(H2,28,29,32).
What are the key properties of 1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylthiourea?
1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylthiourea has a molecular weight of 438.56 g/mol, XLogP of 5.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylthiourea is sourced from PubChem (CID 44587510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).