1-[(3S)-3-[4-[2-[(2-methoxy-4-methylphenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone

C23H27N5O2 — CID 124996091

IUPAC1-[(3S)-3-[4-[2-[(2-methoxy-4-methylphenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone
SMILESCOc1cc(C)ccc1CNc1cc(-c2cn[nH]c2[C@H]2CCN(C(C)=O)C2)ccn1
InChIInChI=1S/C23H27N5O2/c1-15-4-5-18(21(10-15)30-3)12-25-22-11-17(6-8-24-22)20-13-26-27-23(20)19-7-9-28(14-19)16(2)29/h4-6,8,10-11,13,19H,7,9,12,14H2,1-3H3,(H,24,25)(H,26,27)/t19-/m0/s1
InChIKeyQQRRFEJXRDKCDQ-IBGZPJMESA-N
MW405.50 g/mol
LogP3.74
Rot. Bonds6

About 1-[(3S)-3-[4-[2-[(2-methoxy-4-methylphenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone

1-[(3S)-3-[4-[2-[(2-methoxy-4-methylphenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone (PubChem CID 124996091) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 1-[(3S)-3-[4-[2-[(2-methoxy-4-methylphenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[4-[2-[(2-methoxy-4-methylphenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone
PubChem CID124996091
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name1-[(3S)-3-[4-[2-[(2-methoxy-4-methylphenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone
SMILESCOc1cc(C)ccc1CNc1cc(-c2cn[nH]c2[C@H]2CCN(C(C)=O)C2)ccn1
InChIInChI=1S/C23H27N5O2/c1-15-4-5-18(21(10-15)30-3)12-25-22-11-17(6-8-24-22)20-13-26-27-23(20)19-7-9-28(14-19)16(2)29/h4-6,8,10-11,13,19H,7,9,12,14H2,1-3H3,(H,24,25)(H,26,27)/t19-/m0/s1
InChIKeyQQRRFEJXRDKCDQ-IBGZPJMESA-N
XLogP3.74
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[4-[2-[(2-methoxy-4-methylphenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-[4-[2-[(2-methoxy-4-methylphenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone (CID 124996091) is 1-[(3S)-3-[4-[2-[(2-methoxy-4-methylphenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-[4-[2-[(2-methoxy-4-methylphenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-[4-[2-[(2-methoxy-4-methylphenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone is COc1cc(C)ccc1CNc1cc(-c2cn[nH]c2[C@H]2CCN(C(C)=O)C2)ccn1.
What is the InChIKey of 1-[(3S)-3-[4-[2-[(2-methoxy-4-methylphenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is QQRRFEJXRDKCDQ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27N5O2/c1-15-4-5-18(21(10-15)30-3)12-25-22-11-17(6-8-24-22)20-13-26-27-23(20)19-7-9-28(14-19)16(2)29/h4-6,8,10-11,13,19H,7,9,12,14H2,1-3H3,(H,24,25)(H,26,27)/t19-/m0/s1.
What are the key properties of 1-[(3S)-3-[4-[2-[(2-methoxy-4-methylphenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone?
1-[(3S)-3-[4-[2-[(2-methoxy-4-methylphenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 405.50 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[4-[2-[(2-methoxy-4-methylphenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 124996091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).