4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide

C25H24Cl2N6O3 — CID 150513347

About 4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide

4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide (PubChem CID 150513347) has the molecular formula C25H24Cl2N6O3 and a molecular weight of 527.41 g/mol. Its IUPAC name is 4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide
• PubChem CID: 150513347
• Molecular Formula: C25H24Cl2N6O3
• Molecular Weight: 527.41 g/mol
• Exact Mass: 526.13
• IUPAC Name: 4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide
• SMILES: C=CC(=O)Nc1cccc(CN2CC[C@H](NC(=O)c3[nH]ncc3NC(=O)c3c(Cl)cccc3Cl)C2)c1
• InChI: InChI=1S/C25H24Cl2N6O3/c1-2-21(34)29-16-6-3-5-15(11-16)13-33-10-9-17(14-33)30-25(36)23-20(12-28-32-23)31-24(35)22-18(26)7-4-8-19(22)27/h2-8,11-12,17H,1,9-10,13-14H2,(H,28,32)(H,29,34)(H,30,36)(H,31,35)/t17-/m0/s1
• InChIKey: IAHUTJNBPNJNCD-KRWDZBQOSA-N
• XLogP: 4.10
• TPSA: 119.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.41
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide?

The IUPAC name of 4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide (CID 150513347) is 4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide.

What is the SMILES notation for 4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide?

The canonical SMILES for 4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide is C=CC(=O)Nc1cccc(CN2CC[C@H](NC(=O)c3[nH]ncc3NC(=O)c3c(Cl)cccc3Cl)C2)c1.

What is the InChIKey of 4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide?

The InChIKey is IAHUTJNBPNJNCD-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H24Cl2N6O3/c1-2-21(34)29-16-6-3-5-15(11-16)13-33-10-9-17(14-33)30-25(36)23-20(12-28-32-23)31-24(35)22-18(26)7-4-8-19(22)27/h2-8,11-12,17H,1,9-10,13-14H2,(H,28,32)(H,29,34)(H,30,36)(H,31,35)/t17-/m0/s1.

What are the key properties of 4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide?

4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 527.41 g/mol, XLogP of 4.10, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 150513347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).