1-[3-[5-[4-(cyclopropylmethyl)piperazine-1-carbonyl]thiophen-2-yl]-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-morpholin-4-ylurea

C28H31N7O4S — CID 70156085

IUPAC1-[3-[5-[4-(cyclopropylmethyl)piperazine-1-carbonyl]thiophen-2-yl]-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-morpholin-4-ylurea
SMILESO=C(Nc1cccc2c1C(=O)C1=C(c3ccc(C(=O)N4CCN(CC5CC5)CC4)s3)N=NC12)NN1CCOCC1
InChIInChI=1S/C28H31N7O4S/c36-26-22-18(2-1-3-19(22)29-28(38)32-35-12-14-39-15-13-35)24-23(26)25(31-30-24)20-6-7-21(40-20)27(37)34-10-8-33(9-11-34)16-17-4-5-17/h1-3,6-7,17,24H,4-5,8-16H2,(H2,29,32,38)
InChIKeyWDVUEBLQXCTAFL-UHFFFAOYSA-N
MW561.67 g/mol
LogP3.40
Rot. Bonds6

About 1-[3-[5-[4-(cyclopropylmethyl)piperazine-1-carbonyl]thiophen-2-yl]-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-morpholin-4-ylurea

1-[3-[5-[4-(cyclopropylmethyl)piperazine-1-carbonyl]thiophen-2-yl]-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-morpholin-4-ylurea (PubChem CID 70156085) has the molecular formula C28H31N7O4S and a molecular weight of 561.67 g/mol. Its IUPAC name is 1-[3-[5-[4-(cyclopropylmethyl)piperazine-1-carbonyl]thiophen-2-yl]-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-morpholin-4-ylurea.

Molecular Properties

Compound Name1-[3-[5-[4-(cyclopropylmethyl)piperazine-1-carbonyl]thiophen-2-yl]-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-morpholin-4-ylurea
PubChem CID70156085
Molecular FormulaC28H31N7O4S
Molecular Weight561.67 g/mol
Exact Mass561.22
IUPAC Name1-[3-[5-[4-(cyclopropylmethyl)piperazine-1-carbonyl]thiophen-2-yl]-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-morpholin-4-ylurea
SMILESO=C(Nc1cccc2c1C(=O)C1=C(c3ccc(C(=O)N4CCN(CC5CC5)CC4)s3)N=NC12)NN1CCOCC1
InChIInChI=1S/C28H31N7O4S/c36-26-22-18(2-1-3-19(22)29-28(38)32-35-12-14-39-15-13-35)24-23(26)25(31-30-24)20-6-7-21(40-20)27(37)34-10-8-33(9-11-34)16-17-4-5-17/h1-3,6-7,17,24H,4-5,8-16H2,(H2,29,32,38)
InChIKeyWDVUEBLQXCTAFL-UHFFFAOYSA-N
XLogP3.40
TPSA118.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.67
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[3-[5-[4-(cyclopropylmethyl)piperazine-1-carbonyl]thiophen-2-yl]-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-morpholin-4-ylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[4-(cyclopropylmethyl)piperazine-1-carbonyl]thiophen-2-yl]-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-morpholin-4-ylurea?
The IUPAC name of 1-[3-[5-[4-(cyclopropylmethyl)piperazine-1-carbonyl]thiophen-2-yl]-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-morpholin-4-ylurea (CID 70156085) is 1-[3-[5-[4-(cyclopropylmethyl)piperazine-1-carbonyl]thiophen-2-yl]-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-morpholin-4-ylurea.
What is the SMILES notation for 1-[3-[5-[4-(cyclopropylmethyl)piperazine-1-carbonyl]thiophen-2-yl]-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-morpholin-4-ylurea?
The canonical SMILES for 1-[3-[5-[4-(cyclopropylmethyl)piperazine-1-carbonyl]thiophen-2-yl]-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-morpholin-4-ylurea is O=C(Nc1cccc2c1C(=O)C1=C(c3ccc(C(=O)N4CCN(CC5CC5)CC4)s3)N=NC12)NN1CCOCC1.
What is the InChIKey of 1-[3-[5-[4-(cyclopropylmethyl)piperazine-1-carbonyl]thiophen-2-yl]-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-morpholin-4-ylurea?
The InChIKey is WDVUEBLQXCTAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O4S/c36-26-22-18(2-1-3-19(22)29-28(38)32-35-12-14-39-15-13-35)24-23(26)25(31-30-24)20-6-7-21(40-20)27(37)34-10-8-33(9-11-34)16-17-4-5-17/h1-3,6-7,17,24H,4-5,8-16H2,(H2,29,32,38).
What are the key properties of 1-[3-[5-[4-(cyclopropylmethyl)piperazine-1-carbonyl]thiophen-2-yl]-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-morpholin-4-ylurea?
1-[3-[5-[4-(cyclopropylmethyl)piperazine-1-carbonyl]thiophen-2-yl]-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-morpholin-4-ylurea has a molecular weight of 561.67 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[4-(cyclopropylmethyl)piperazine-1-carbonyl]thiophen-2-yl]-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-morpholin-4-ylurea is sourced from PubChem (CID 70156085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).