4-methoxy-2-[3-[(3S)-4-(1-methoxypropan-2-yl)-3-methylpiperazin-1-yl]-1H-pyrazole-5-carboximidoyl]aniline

C20H30N6O2 — CID 144695044

IUPAC4-methoxy-2-[3-[(3S)-4-(1-methoxypropan-2-yl)-3-methylpiperazin-1-yl]-1H-pyrazole-5-carboximidoyl]aniline
SMILES[H]/N=C(\c1cc(N2CCN(C(C)COC)[C@@H](C)C2)n[nH]1)c1cc(OC)ccc1N
InChIInChI=1S/C20H30N6O2/c1-13-11-25(7-8-26(13)14(2)12-27-3)19-10-18(23-24-19)20(22)16-9-15(28-4)5-6-17(16)21/h5-6,9-10,13-14,22H,7-8,11-12,21H2,1-4H3,(H,23,24)/b22-20-/t13-,14?/m0/s1
InChIKeyCDAGMUFNVBHMOA-RYFHAOHGSA-N
MW386.50 g/mol
LogP1.96
Rot. Bonds7

About 4-methoxy-2-[3-[(3S)-4-(1-methoxypropan-2-yl)-3-methylpiperazin-1-yl]-1H-pyrazole-5-carboximidoyl]aniline

4-methoxy-2-[3-[(3S)-4-(1-methoxypropan-2-yl)-3-methylpiperazin-1-yl]-1H-pyrazole-5-carboximidoyl]aniline (PubChem CID 144695044) has the molecular formula C20H30N6O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 4-methoxy-2-[3-[(3S)-4-(1-methoxypropan-2-yl)-3-methylpiperazin-1-yl]-1H-pyrazole-5-carboximidoyl]aniline.

Molecular Properties

Compound Name4-methoxy-2-[3-[(3S)-4-(1-methoxypropan-2-yl)-3-methylpiperazin-1-yl]-1H-pyrazole-5-carboximidoyl]aniline
PubChem CID144695044
Molecular FormulaC20H30N6O2
Molecular Weight386.50 g/mol
Exact Mass386.24
IUPAC Name4-methoxy-2-[3-[(3S)-4-(1-methoxypropan-2-yl)-3-methylpiperazin-1-yl]-1H-pyrazole-5-carboximidoyl]aniline
SMILES[H]/N=C(\c1cc(N2CCN(C(C)COC)[C@@H](C)C2)n[nH]1)c1cc(OC)ccc1N
InChIInChI=1S/C20H30N6O2/c1-13-11-25(7-8-26(13)14(2)12-27-3)19-10-18(23-24-19)20(22)16-9-15(28-4)5-6-17(16)21/h5-6,9-10,13-14,22H,7-8,11-12,21H2,1-4H3,(H,23,24)/b22-20-/t13-,14?/m0/s1
InChIKeyCDAGMUFNVBHMOA-RYFHAOHGSA-N
XLogP1.96
TPSA103.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[3-[(3S)-4-(1-methoxypropan-2-yl)-3-methylpiperazin-1-yl]-1H-pyrazole-5-carboximidoyl]aniline?
The IUPAC name of 4-methoxy-2-[3-[(3S)-4-(1-methoxypropan-2-yl)-3-methylpiperazin-1-yl]-1H-pyrazole-5-carboximidoyl]aniline (CID 144695044) is 4-methoxy-2-[3-[(3S)-4-(1-methoxypropan-2-yl)-3-methylpiperazin-1-yl]-1H-pyrazole-5-carboximidoyl]aniline.
What is the SMILES notation for 4-methoxy-2-[3-[(3S)-4-(1-methoxypropan-2-yl)-3-methylpiperazin-1-yl]-1H-pyrazole-5-carboximidoyl]aniline?
The canonical SMILES for 4-methoxy-2-[3-[(3S)-4-(1-methoxypropan-2-yl)-3-methylpiperazin-1-yl]-1H-pyrazole-5-carboximidoyl]aniline is [H]/N=C(\c1cc(N2CCN(C(C)COC)[C@@H](C)C2)n[nH]1)c1cc(OC)ccc1N.
What is the InChIKey of 4-methoxy-2-[3-[(3S)-4-(1-methoxypropan-2-yl)-3-methylpiperazin-1-yl]-1H-pyrazole-5-carboximidoyl]aniline?
The InChIKey is CDAGMUFNVBHMOA-RYFHAOHGSA-N. The full InChI is InChI=1S/C20H30N6O2/c1-13-11-25(7-8-26(13)14(2)12-27-3)19-10-18(23-24-19)20(22)16-9-15(28-4)5-6-17(16)21/h5-6,9-10,13-14,22H,7-8,11-12,21H2,1-4H3,(H,23,24)/b22-20-/t13-,14?/m0/s1.
What are the key properties of 4-methoxy-2-[3-[(3S)-4-(1-methoxypropan-2-yl)-3-methylpiperazin-1-yl]-1H-pyrazole-5-carboximidoyl]aniline?
4-methoxy-2-[3-[(3S)-4-(1-methoxypropan-2-yl)-3-methylpiperazin-1-yl]-1H-pyrazole-5-carboximidoyl]aniline has a molecular weight of 386.50 g/mol, XLogP of 1.96, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[3-[(3S)-4-(1-methoxypropan-2-yl)-3-methylpiperazin-1-yl]-1H-pyrazole-5-carboximidoyl]aniline is sourced from PubChem (CID 144695044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).