1-(carbamoylamino)-1-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]-3-(2-piperidin-1-ylethyl)urea

C25H29N7O2 — CID 70165572

IUPAC1-(carbamoylamino)-1-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]-3-(2-piperidin-1-ylethyl)urea
SMILESNC(=O)NN(C(=O)NCCN1CCCCC1)c1ccc(-c2n[nH]c3c2Cc2ccccc2-3)cc1
InChIInChI=1S/C25H29N7O2/c26-24(33)30-32(25(34)27-12-15-31-13-4-1-5-14-31)19-10-8-17(9-11-19)22-21-16-18-6-2-3-7-20(18)23(21)29-28-22/h2-3,6-11H,1,4-5,12-16H2,(H,27,34)(H,28,29)(H3,26,30,33)
InChIKeyKMSSJDZXNHFIIZ-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.23
Rot. Bonds5

About 1-(carbamoylamino)-1-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]-3-(2-piperidin-1-ylethyl)urea

1-(carbamoylamino)-1-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]-3-(2-piperidin-1-ylethyl)urea (PubChem CID 70165572) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 1-(carbamoylamino)-1-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]-3-(2-piperidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-(carbamoylamino)-1-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]-3-(2-piperidin-1-ylethyl)urea
PubChem CID70165572
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC Name1-(carbamoylamino)-1-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]-3-(2-piperidin-1-ylethyl)urea
SMILESNC(=O)NN(C(=O)NCCN1CCCCC1)c1ccc(-c2n[nH]c3c2Cc2ccccc2-3)cc1
InChIInChI=1S/C25H29N7O2/c26-24(33)30-32(25(34)27-12-15-31-13-4-1-5-14-31)19-10-8-17(9-11-19)22-21-16-18-6-2-3-7-20(18)23(21)29-28-22/h2-3,6-11H,1,4-5,12-16H2,(H,27,34)(H,28,29)(H3,26,30,33)
InChIKeyKMSSJDZXNHFIIZ-UHFFFAOYSA-N
XLogP3.23
TPSA119.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(carbamoylamino)-1-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]-3-(2-piperidin-1-ylethyl)urea?
The IUPAC name of 1-(carbamoylamino)-1-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]-3-(2-piperidin-1-ylethyl)urea (CID 70165572) is 1-(carbamoylamino)-1-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]-3-(2-piperidin-1-ylethyl)urea.
What is the SMILES notation for 1-(carbamoylamino)-1-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]-3-(2-piperidin-1-ylethyl)urea?
The canonical SMILES for 1-(carbamoylamino)-1-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]-3-(2-piperidin-1-ylethyl)urea is NC(=O)NN(C(=O)NCCN1CCCCC1)c1ccc(-c2n[nH]c3c2Cc2ccccc2-3)cc1.
What is the InChIKey of 1-(carbamoylamino)-1-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]-3-(2-piperidin-1-ylethyl)urea?
The InChIKey is KMSSJDZXNHFIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2/c26-24(33)30-32(25(34)27-12-15-31-13-4-1-5-14-31)19-10-8-17(9-11-19)22-21-16-18-6-2-3-7-20(18)23(21)29-28-22/h2-3,6-11H,1,4-5,12-16H2,(H,27,34)(H,28,29)(H3,26,30,33).
What are the key properties of 1-(carbamoylamino)-1-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]-3-(2-piperidin-1-ylethyl)urea?
1-(carbamoylamino)-1-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]-3-(2-piperidin-1-ylethyl)urea has a molecular weight of 459.55 g/mol, XLogP of 3.23, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(carbamoylamino)-1-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]-3-(2-piperidin-1-ylethyl)urea is sourced from PubChem (CID 70165572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).