2-[4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C24H21ClN8O2S — CID 137049678

IUPAC2-[4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCN(c3nc(-c4ccc(Cl)cc4)cs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C24H21ClN8O2S/c1-15-18(13-26-33(15)23-28-21(34)20-3-2-8-32(20)29-23)22(35)30-9-11-31(12-10-30)24-27-19(14-36-24)16-4-6-17(25)7-5-16/h2-8,13-14H,9-12H2,1H3,(H,28,29,34)
InChIKeyRLMGTIPOPPWUDD-UHFFFAOYSA-N
MW521.01 g/mol
LogP3.26
Rot. Bonds4

About 2-[4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

2-[4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049678) has the molecular formula C24H21ClN8O2S and a molecular weight of 521.01 g/mol. Its IUPAC name is 2-[4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049678
Molecular FormulaC24H21ClN8O2S
Molecular Weight521.01 g/mol
Exact Mass520.12
IUPAC Name2-[4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCN(c3nc(-c4ccc(Cl)cc4)cs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C24H21ClN8O2S/c1-15-18(13-26-33(15)23-28-21(34)20-3-2-8-32(20)29-23)22(35)30-9-11-31(12-10-30)24-27-19(14-36-24)16-4-6-17(25)7-5-16/h2-8,13-14H,9-12H2,1H3,(H,28,29,34)
InChIKeyRLMGTIPOPPWUDD-UHFFFAOYSA-N
XLogP3.26
TPSA104.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.01
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049678) is 2-[4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1c(C(=O)N2CCN(c3nc(-c4ccc(Cl)cc4)cs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 2-[4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is RLMGTIPOPPWUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN8O2S/c1-15-18(13-26-33(15)23-28-21(34)20-3-2-8-32(20)29-23)22(35)30-9-11-31(12-10-30)24-27-19(14-36-24)16-4-6-17(25)7-5-16/h2-8,13-14H,9-12H2,1H3,(H,28,29,34).
What are the key properties of 2-[4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 521.01 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).