N-[(3S)-1-[3-[[(E)-but-2-enoyl]amino]phenyl]pyrrolidin-3-yl]-4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide

C25H24Cl2N6O3 — CID 155538471

About N-[(3S)-1-[3-[[(E)-but-2-enoyl]amino]phenyl]pyrrolidin-3-yl]-4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide

N-[(3S)-1-[3-[[(E)-but-2-enoyl]amino]phenyl]pyrrolidin-3-yl]-4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide (PubChem CID 155538471) has the molecular formula C25H24Cl2N6O3 and a molecular weight of 527.41 g/mol. Its IUPAC name is N-[(3S)-1-[3-[[(E)-but-2-enoyl]amino]phenyl]pyrrolidin-3-yl]-4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[3-[[(E)-but-2-enoyl]amino]phenyl]pyrrolidin-3-yl]-4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide
• PubChem CID: 155538471
• Molecular Formula: C25H24Cl2N6O3
• Molecular Weight: 527.41 g/mol
• Exact Mass: 526.13
• IUPAC Name: N-[(3S)-1-[3-[[(E)-but-2-enoyl]amino]phenyl]pyrrolidin-3-yl]-4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide
• SMILES: C/C=C/C(=O)Nc1cccc(N2CC[C@H](NC(=O)c3[nH]ncc3NC(=O)c3c(Cl)cccc3Cl)C2)c1
• InChI: InChI=1S/C25H24Cl2N6O3/c1-2-5-21(34)29-15-6-3-7-17(12-15)33-11-10-16(14-33)30-25(36)23-20(13-28-32-23)31-24(35)22-18(26)8-4-9-19(22)27/h2-9,12-13,16H,10-11,14H2,1H3,(H,28,32)(H,29,34)(H,30,36)(H,31,35)/b5-2+/t16-/m0/s1
• InChIKey: MQNVEFBHNZGVSD-AUYOJAJCSA-N
• XLogP: 4.49
• TPSA: 119.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.41
LogP ≤ 5	4.49
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 N-[(3S)-1-[3-[[(E)-but-2-enoyl]amino]phenyl]pyrrolidin-3-yl]-4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide?

The IUPAC name of N-[(3S)-1-[3-[[(E)-but-2-enoyl]amino]phenyl]pyrrolidin-3-yl]-4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide (CID 155538471) is N-[(3S)-1-[3-[[(E)-but-2-enoyl]amino]phenyl]pyrrolidin-3-yl]-4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide.

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

The canonical SMILES for N-[(3S)-1-[3-[[(E)-but-2-enoyl]amino]phenyl]pyrrolidin-3-yl]-4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide is C/C=C/C(=O)Nc1cccc(N2CC[C@H](NC(=O)c3[nH]ncc3NC(=O)c3c(Cl)cccc3Cl)C2)c1.

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

The InChIKey is MQNVEFBHNZGVSD-AUYOJAJCSA-N. The full InChI is InChI=1S/C25H24Cl2N6O3/c1-2-5-21(34)29-15-6-3-7-17(12-15)33-11-10-16(14-33)30-25(36)23-20(13-28-32-23)31-24(35)22-18(26)8-4-9-19(22)27/h2-9,12-13,16H,10-11,14H2,1H3,(H,28,32)(H,29,34)(H,30,36)(H,31,35)/b5-2+/t16-/m0/s1.

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

N-[(3S)-1-[3-[[(E)-but-2-enoyl]amino]phenyl]pyrrolidin-3-yl]-4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide has a molecular weight of 527.41 g/mol, XLogP of 4.49, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[3-[[(E)-but-2-enoyl]amino]phenyl]pyrrolidin-3-yl]-4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 155538471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).