1-[3-[1-[(1E)-1-[2-(ethenylamino)pyrrol-3-ylidene]ethyl]piperidin-3-yl]phenyl]-3-(1-methylpyrazol-3-yl)urea

C24H29N7O — CID 138511271

IUPAC1-[3-[1-[(1E)-1-[2-(ethenylamino)pyrrol-3-ylidene]ethyl]piperidin-3-yl]phenyl]-3-(1-methylpyrazol-3-yl)urea
SMILESC=CNC1=NC=C/C1=C(/C)N1CCCC(c2cccc(NC(=O)Nc3ccn(C)n3)c2)C1
InChIInChI=1S/C24H29N7O/c1-4-25-23-21(10-12-26-23)17(2)31-13-6-8-19(16-31)18-7-5-9-20(15-18)27-24(32)28-22-11-14-30(3)29-22/h4-5,7,9-12,14-15,19H,1,6,8,13,16H2,2-3H3,(H,25,26)(H2,27,28,29,32)/b21-17+
InChIKeyOPDYLYPYNJJYKJ-HEHNFIMWSA-N
MW431.54 g/mol
LogP4.18
Rot. Bonds5

About 1-[3-[1-[(1E)-1-[2-(ethenylamino)pyrrol-3-ylidene]ethyl]piperidin-3-yl]phenyl]-3-(1-methylpyrazol-3-yl)urea

1-[3-[1-[(1E)-1-[2-(ethenylamino)pyrrol-3-ylidene]ethyl]piperidin-3-yl]phenyl]-3-(1-methylpyrazol-3-yl)urea (PubChem CID 138511271) has the molecular formula C24H29N7O and a molecular weight of 431.54 g/mol. Its IUPAC name is 1-[3-[1-[(1E)-1-[2-(ethenylamino)pyrrol-3-ylidene]ethyl]piperidin-3-yl]phenyl]-3-(1-methylpyrazol-3-yl)urea.

Molecular Properties

Compound Name1-[3-[1-[(1E)-1-[2-(ethenylamino)pyrrol-3-ylidene]ethyl]piperidin-3-yl]phenyl]-3-(1-methylpyrazol-3-yl)urea
PubChem CID138511271
Molecular FormulaC24H29N7O
Molecular Weight431.54 g/mol
Exact Mass431.24
IUPAC Name1-[3-[1-[(1E)-1-[2-(ethenylamino)pyrrol-3-ylidene]ethyl]piperidin-3-yl]phenyl]-3-(1-methylpyrazol-3-yl)urea
SMILESC=CNC1=NC=C/C1=C(/C)N1CCCC(c2cccc(NC(=O)Nc3ccn(C)n3)c2)C1
InChIInChI=1S/C24H29N7O/c1-4-25-23-21(10-12-26-23)17(2)31-13-6-8-19(16-31)18-7-5-9-20(15-18)27-24(32)28-22-11-14-30(3)29-22/h4-5,7,9-12,14-15,19H,1,6,8,13,16H2,2-3H3,(H,25,26)(H2,27,28,29,32)/b21-17+
InChIKeyOPDYLYPYNJJYKJ-HEHNFIMWSA-N
XLogP4.18
TPSA86.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[(1E)-1-[2-(ethenylamino)pyrrol-3-ylidene]ethyl]piperidin-3-yl]phenyl]-3-(1-methylpyrazol-3-yl)urea?
The IUPAC name of 1-[3-[1-[(1E)-1-[2-(ethenylamino)pyrrol-3-ylidene]ethyl]piperidin-3-yl]phenyl]-3-(1-methylpyrazol-3-yl)urea (CID 138511271) is 1-[3-[1-[(1E)-1-[2-(ethenylamino)pyrrol-3-ylidene]ethyl]piperidin-3-yl]phenyl]-3-(1-methylpyrazol-3-yl)urea.
What is the SMILES notation for 1-[3-[1-[(1E)-1-[2-(ethenylamino)pyrrol-3-ylidene]ethyl]piperidin-3-yl]phenyl]-3-(1-methylpyrazol-3-yl)urea?
The canonical SMILES for 1-[3-[1-[(1E)-1-[2-(ethenylamino)pyrrol-3-ylidene]ethyl]piperidin-3-yl]phenyl]-3-(1-methylpyrazol-3-yl)urea is C=CNC1=NC=C/C1=C(/C)N1CCCC(c2cccc(NC(=O)Nc3ccn(C)n3)c2)C1.
What is the InChIKey of 1-[3-[1-[(1E)-1-[2-(ethenylamino)pyrrol-3-ylidene]ethyl]piperidin-3-yl]phenyl]-3-(1-methylpyrazol-3-yl)urea?
The InChIKey is OPDYLYPYNJJYKJ-HEHNFIMWSA-N. The full InChI is InChI=1S/C24H29N7O/c1-4-25-23-21(10-12-26-23)17(2)31-13-6-8-19(16-31)18-7-5-9-20(15-18)27-24(32)28-22-11-14-30(3)29-22/h4-5,7,9-12,14-15,19H,1,6,8,13,16H2,2-3H3,(H,25,26)(H2,27,28,29,32)/b21-17+.
What are the key properties of 1-[3-[1-[(1E)-1-[2-(ethenylamino)pyrrol-3-ylidene]ethyl]piperidin-3-yl]phenyl]-3-(1-methylpyrazol-3-yl)urea?
1-[3-[1-[(1E)-1-[2-(ethenylamino)pyrrol-3-ylidene]ethyl]piperidin-3-yl]phenyl]-3-(1-methylpyrazol-3-yl)urea has a molecular weight of 431.54 g/mol, XLogP of 4.18, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-[(1E)-1-[2-(ethenylamino)pyrrol-3-ylidene]ethyl]piperidin-3-yl]phenyl]-3-(1-methylpyrazol-3-yl)urea is sourced from PubChem (CID 138511271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).